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NCID-ZINC04916655

 MMsINC code: MMs02415904
Type: Neutral
Formula: C15H19N5O6
SMILES:   O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)COC(=O)C
InChI:   InChI=1/C15H19N5O6/c1-6(21)23-4-7-9-10(26-15(2,3)25-9)13(24-7)20-5-17-8-11(20)18-14(16)19-12(8)22/h5,7,9-10,13H,4H2,1-3H3,(H3,16,18,19,22)/t7-,9-,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.346 g/mol  logS: -2.83331  SlogP: -0.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117411  Sterimol/B1: 2.41887  Sterimol/B2: 4.02298  Sterimol/B3: 4.20461
  Sterimol/B4: 7.43575  Sterimol/L: 16.2873 
 
 Surface and Volume Properties
  Accessible surface: 573.461  Positive charged surface: 380.667  Negative charged surface: 192.794  Volume: 311.5
  Hydrophobic surface: 286.747  Hydrophilic surface: 286.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.