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ASINEX-ZINC01081597

 MMsINC code: MMs00228557
Type: Neutral
Formula: C16H23N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CCC(CC1)C
InChI:   InChI=1/C16H23N5O5/c1-8-2-4-20(5-3-8)16-19-10-13(17-7-18-14(10)25)21(16)15-12(24)11(23)9(6-22)26-15/h7-9,11-12,15,22-24H,2-6H2,1H3,(H,17,18,25)/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.39 g/mol  logS: -2.41325  SlogP: -0.7704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155155  Sterimol/B1: 3.86468  Sterimol/B2: 4.16214  Sterimol/B3: 5.30652
  Sterimol/B4: 6.67172  Sterimol/L: 14.4086 
 
 Surface and Volume Properties
  Accessible surface: 574.332  Positive charged surface: 442.125  Negative charged surface: 132.207  Volume: 319.125
  Hydrophobic surface: 290.373  Hydrophilic surface: 283.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00228558
ASINEX-ZINC01081597