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IBS-ZINC05210435

 MMsINC code: MMs01931645
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C1n2nc(cc2NC(=C1)CC)C
InChI:   InChI=1/C9H11N3O/c1-3-7-5-9(13)12-8(10-7)4-6(2)11-12/h4-5,10H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.45269  SlogP: 1.55112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477154  Sterimol/B1: 2.19144  Sterimol/B2: 2.77678  Sterimol/B3: 3.52826
  Sterimol/B4: 5.5911  Sterimol/L: 12.5722 
 
 Surface and Volume Properties
  Accessible surface: 380.298  Positive charged surface: 223.732  Negative charged surface: 156.566  Volume: 171.75
  Hydrophobic surface: 269.571  Hydrophilic surface: 110.727
 
 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.