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SIAL-ZINC04772996

 MMsINC code: MMs03924930
Type: Ionized
Formula: C9H14N3+
SMILES:   [NH2+]=C(Nc1ccc(cc1)CC)N
InChI:   InChI=1/C9H13N3/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -2.69969  SlogP: -0.26533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537741  Sterimol/B1: 2.27617  Sterimol/B2: 3.44524  Sterimol/B3: 3.56812
  Sterimol/B4: 4.0973  Sterimol/L: 13.2732 
 
 Surface and Volume Properties
  Accessible surface: 389.587  Positive charged surface: 284.397  Negative charged surface: 105.19  Volume: 175.875
  Hydrophobic surface: 216.101  Hydrophilic surface: 173.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs03924929
SIAL-ZINC04772996