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ASINEX-ZINC00204969

 MMsINC code: MMs00091958
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C1n2nc(cc2NC(C)=C1CC)C
InChI:   InChI=1/C10H13N3O/c1-4-8-7(3)11-9-5-6(2)12-13(9)10(8)14/h5,11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.78309  SlogP: 1.94122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494989  Sterimol/B1: 2.21127  Sterimol/B2: 2.70276  Sterimol/B3: 3.54163
  Sterimol/B4: 5.64473  Sterimol/L: 12.3842 
 
 Surface and Volume Properties
  Accessible surface: 397.948  Positive charged surface: 239.909  Negative charged surface: 158.039  Volume: 189.25
  Hydrophobic surface: 297.511  Hydrophilic surface: 100.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.