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NANOSIN-ZINC04426598

 MMsINC code: MMs02207045
Type: Neutral
Formula: C17H23N5O6
SMILES:   O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C)(C)C)CO
InChI:   InChI=1/C17H23N5O6/c1-7(2)13(24)20-16-19-12-9(14(25)21-16)18-6-22(12)15-11-10(8(5-23)26-15)27-17(3,4)28-11/h6-8,10-11,15,23H,5H2,1-4H3,(H2,19,20,21,24,25)/t8-,10+,11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.4 g/mol  logS: -2.90746  SlogP: -0.1085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209019  Sterimol/B1: 3.53236  Sterimol/B2: 4.53907  Sterimol/B3: 5.30213
  Sterimol/B4: 7.83823  Sterimol/L: 15.0592 
 
 Surface and Volume Properties
  Accessible surface: 624.077  Positive charged surface: 431.499  Negative charged surface: 192.578  Volume: 346
  Hydrophobic surface: 324.242  Hydrophilic surface: 299.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.