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ASINEX-ZINC04559694

 MMsINC code: MMs00352337
Type: Neutral
Formula: C9H15N3
SMILES:   n1n(C2CCCC2)c(N)cc1C
InChI:   InChI=1/C9H15N3/c1-7-6-9(10)12(11-7)8-4-2-3-5-8/h6,8H,2-5,10H2,1H3

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Potential Energy
Epot(MMFF94)=33.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: -1.01638  SlogP: 1.98432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143901  Sterimol/B1: 2.37298  Sterimol/B2: 3.38864  Sterimol/B3: 3.44026
  Sterimol/B4: 6.44758  Sterimol/L: 10.9979 
 
 Surface and Volume Properties
  Accessible surface: 383.357  Positive charged surface: 277.633  Negative charged surface: 105.724  Volume: 176.25
  Hydrophobic surface: 321.944  Hydrophilic surface: 61.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.