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CHEMDIV-ZINC00204993

 MMsINC code: MMs00839313
Type: Neutral
Formula: C10H11N3O
SMILES:   O=C1n2nc(cc2NC2=C1CCC2)C
InChI:   InChI=1/C10H11N3O/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,11H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.3676  SlogP: 1.69522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030074  Sterimol/B1: 2.65418  Sterimol/B2: 2.81706  Sterimol/B3: 3.79197
  Sterimol/B4: 4.1786  Sterimol/L: 12.692 
 
 Surface and Volume Properties
  Accessible surface: 385.955  Positive charged surface: 240.636  Negative charged surface: 145.32  Volume: 178.5
  Hydrophobic surface: 300.279  Hydrophilic surface: 85.676
 
 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.