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APOLLO-ZINC02529844

 MMsINC code: MMs00052950
Type: Ionized
Formula: C10H16N3+
SMILES:   [NH2+]1CCN(CC1)c1nccc(c1)C
InChI:   InChI=1/C10H15N3/c1-9-2-3-12-10(8-9)13-6-4-11-5-7-13/h2-3,8,11H,4-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -0.73072  SlogP: -0.22658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700025  Sterimol/B1: 2.6116  Sterimol/B2: 3.22738  Sterimol/B3: 3.30109
  Sterimol/B4: 5.72902  Sterimol/L: 12.058 
 
 Surface and Volume Properties
  Accessible surface: 396.56  Positive charged surface: 337.529  Negative charged surface: 59.031  Volume: 192.5
  Hydrophobic surface: 317.053  Hydrophilic surface: 79.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00052948
APOLLO-ZINC02529844