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PUBCHEM-ZINC06322424

 MMsINC code: MMs03674424
Type: Ionized
Formula: C9H12N5+
SMILES:   [NH3+]CCc1[nH]nc(n1)-c1cccnc1
InChI:   InChI=1/C9H11N5/c10-4-3-8-12-9(14-13-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4,10H2,(H,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.23 g/mol  logS: -0.94472  SlogP: -0.34893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154733  Sterimol/B1: 2.3737  Sterimol/B2: 2.38069  Sterimol/B3: 3.97763
  Sterimol/B4: 4.29638  Sterimol/L: 13.4506 
 
 Surface and Volume Properties
  Accessible surface: 409.318  Positive charged surface: 333.269  Negative charged surface: 76.0496  Volume: 187.375
  Hydrophobic surface: 242.751  Hydrophilic surface: 166.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03674423
PUBCHEM-ZINC06322424