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PUBCHEM-ZINC06093451

 MMsINC code: MMs03539677
Type: Neutral
Formula: C9H11N3
SMILES:   n1c(N2CC2)cccc1N1CC1
InChI:   InChI=1/C9H11N3/c1-2-8(11-4-5-11)10-9(3-1)12-6-7-12/h1-3H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -0.90176  SlogP: 0.7216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112131  Sterimol/B1: 2.56511  Sterimol/B2: 3.01529  Sterimol/B3: 3.01742
  Sterimol/B4: 6.39008  Sterimol/L: 10.6568 
 
 Surface and Volume Properties
  Accessible surface: 359.567  Positive charged surface: 196.715  Negative charged surface: 162.852  Volume: 167.125
  Hydrophobic surface: 333.061  Hydrophilic surface: 26.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.