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MAYBRIDGE-ZINC00165819

 MMsINC code: MMs02145068
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C(Nc1n(nc(c1)C)C)C
InChI:   InChI=1/C7H11N3O/c1-5-4-7(8-6(2)11)10(3)9-5/h4H,1-3H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -0.54903  SlogP: 1.04612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351407  Sterimol/B1: 2.41677  Sterimol/B2: 2.51202  Sterimol/B3: 2.51313
  Sterimol/B4: 6.14995  Sterimol/L: 11.1988 
 
 Surface and Volume Properties
  Accessible surface: 360.005  Positive charged surface: 240.591  Negative charged surface: 119.414  Volume: 153.75
  Hydrophobic surface: 295.282  Hydrophilic surface: 64.723
 
 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.