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ASINEX-ZINC00116866

 MMsINC code: MMs00077472
Type: Neutral
Formula: C10H13N5O
SMILES:   O1CCN(CC1)c1ncnc2n(ncc12)C
InChI:   InChI=1/C10H13N5O/c1-14-9-8(6-13-14)10(12-7-11-9)15-2-4-16-5-3-15/h6-7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -1.75912  SlogP: 0.5591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491029  Sterimol/B1: 2.93781  Sterimol/B2: 3.15689  Sterimol/B3: 3.40437
  Sterimol/B4: 5.42088  Sterimol/L: 12.682 
 
 Surface and Volume Properties
  Accessible surface: 416.413  Positive charged surface: 362.1  Negative charged surface: 49.8535  Volume: 204.125
  Hydrophobic surface: 315.837  Hydrophilic surface: 100.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.