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NCID-ZINC01606320

 MMsINC code: MMs02258300
Type: Neutral
Formula: C9H13N2+
SMILES:   [NH2+]=C(Nc1ccc(cc1)C)C
InChI:   InChI=1/C9H12N2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3,(H2,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.24462  SlogP: 0.58442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366203  Sterimol/B1: 2.52807  Sterimol/B2: 2.74436  Sterimol/B3: 3.66632
  Sterimol/B4: 3.87837  Sterimol/L: 12.0747 
 
 Surface and Volume Properties
  Accessible surface: 366.953  Positive charged surface: 252.413  Negative charged surface: 114.54  Volume: 165.5
  Hydrophobic surface: 270.205  Hydrophilic surface: 96.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02258301
NCID-ZINC01606320