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NCID-ZINC04900698

 MMsINC code: MMs02415166
Type: Tautomer
Formula: C9H14N2
SMILES:   [nH]1cccc1C1N(CCC1)C
InChI:   InChI=1/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h2,4,6,9-10H,3,5,7H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.40485  SlogP: 1.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2179  Sterimol/B1: 2.26386  Sterimol/B2: 2.59052  Sterimol/B3: 4.15801
  Sterimol/B4: 5.55646  Sterimol/L: 10.3478 
 
 Surface and Volume Properties
  Accessible surface: 354.425  Positive charged surface: 267.086  Negative charged surface: 87.339  Volume: 165
  Hydrophobic surface: 309.774  Hydrophilic surface: 44.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02415165
NCID-ZINC04900698