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APOLLO-ZINC02529846

 MMsINC code: MMs00052954
Type: Tautomer
Formula: C9H19N4+3
SMILES:   [NH2+]1CC[NH+](CC1)CCn1cc[nH+]c1
InChI:   InChI=1/C9H16N4/c1-4-12(5-2-10-1)7-8-13-6-3-11-9-13/h3,6,9-10H,1-2,4-5,7-8H2/p+3

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Potential Energy
Epot(MMFF94)=115.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.279 g/mol  logS: 0.37639  SlogP: -2.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687394  Sterimol/B1: 2.91548  Sterimol/B2: 2.94907  Sterimol/B3: 3.31946
  Sterimol/B4: 4.43092  Sterimol/L: 13.4142 
 
 Surface and Volume Properties
  Accessible surface: 420.016  Positive charged surface: 417.398  Negative charged surface: 2.6178  Volume: 201.75
  Hydrophobic surface: 232.942  Hydrophilic surface: 187.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs00052953
APOLLO-ZINC02529846