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PUBCHEM-ZINC02003534

 MMsINC code: MMs02844930
Type: Neutral
Formula: C11H15N3
SMILES:   [nH]1cc(c2c1cccc2)CC(N)CN
InChI:   InChI=1/C11H15N3/c12-6-9(13)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,12-13H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.262 g/mol  logS: -1.09253  SlogP: 0.99637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701839  Sterimol/B1: 2.54401  Sterimol/B2: 2.85369  Sterimol/B3: 3.24551
  Sterimol/B4: 6.53017  Sterimol/L: 12.685 
 
 Surface and Volume Properties
  Accessible surface: 403.821  Positive charged surface: 275.994  Negative charged surface: 125.03  Volume: 196.875
  Hydrophobic surface: 264.04  Hydrophilic surface: 139.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02844931
PUBCHEM-ZINC02003534