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PUBCHEM-ZINC01437470

 MMsINC code: MMs02805598
Type: Ionized
Formula: C9H14N3+
SMILES:   [NH2+]=C(N)c1ccc(N(C)C)cc1
InChI:   InChI=1/C9H13N3/c1-12(2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H3,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -1.74078  SlogP: -0.783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045202  Sterimol/B1: 2.3767  Sterimol/B2: 2.46865  Sterimol/B3: 2.86975
  Sterimol/B4: 4.83876  Sterimol/L: 12.0216 
 
 Surface and Volume Properties
  Accessible surface: 384.402  Positive charged surface: 309.997  Negative charged surface: 74.405  Volume: 176.875
  Hydrophobic surface: 259.445  Hydrophilic surface: 124.957
 
 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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Parent related molecule:


MMs02805597
PUBCHEM-ZINC01437470