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ASINEX-ZINC00075652

 MMsINC code: MMs00070016
Type: Neutral
Formula: C11H13N5O
SMILES:   O(C)c1nc(nc2c1cccc2C)NC(N)=N
InChI:   InChI=1/C11H13N5O/c1-6-4-3-5-7-8(6)14-11(16-10(12)13)15-9(7)17-2/h3-5H,1-2H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.61006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -3.60833  SlogP: 1.25219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150059  Sterimol/B1: 2.22304  Sterimol/B2: 2.56102  Sterimol/B3: 3.18175
  Sterimol/B4: 6.89121  Sterimol/L: 12.7606 
 
 Surface and Volume Properties
  Accessible surface: 441.808  Positive charged surface: 312.868  Negative charged surface: 123.376  Volume: 216.25
  Hydrophobic surface: 272.598  Hydrophilic surface: 169.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00070017
ASINEX-ZINC00075652