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PUBCHEM-ZINC05140887

 MMsINC code: MMs03212589
Type: Neutral
Formula: C11H13N3
SMILES:   n1cc(ccc1)C1N(C)C(CC1)C#N
InChI:   InChI=1/C11H13N3/c1-14-10(7-12)4-5-11(14)9-3-2-6-13-8-9/h2-3,6,8,10-11H,4-5H2,1H3/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -0.92794  SlogP: 1.83598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254392  Sterimol/B1: 2.1453  Sterimol/B2: 2.94182  Sterimol/B3: 5.31599
  Sterimol/B4: 5.78692  Sterimol/L: 11.1173 
 
 Surface and Volume Properties
  Accessible surface: 394.931  Positive charged surface: 280.13  Negative charged surface: 114.8  Volume: 197.125
  Hydrophobic surface: 311.621  Hydrophilic surface: 83.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03212590
PUBCHEM-ZINC05140887