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ENAMINE-ZINC05071913

 MMsINC code: MMs01583131
Type: Neutral
Formula: C13H14N5+
SMILES:   [nH+]1c2c([nH]c1N\N=C\c1n(ccc1)C)cccc2
InChI:   InChI=1/C13H13N5/c1-18-8-4-5-10(18)9-14-17-13-15-11-6-2-3-7-12(11)16-13/h2-9H,1H3,(H2,15,16,17)/p+1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.29 g/mol  logS: -2.49411  SlogP: 2.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294442  Sterimol/B1: 2.38485  Sterimol/B2: 2.38521  Sterimol/B3: 2.43601
  Sterimol/B4: 6.08992  Sterimol/L: 16.2924 
 
 Surface and Volume Properties
  Accessible surface: 490.488  Positive charged surface: 327.324  Negative charged surface: 163.163  Volume: 242
  Hydrophobic surface: 341.963  Hydrophilic surface: 148.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01583132
ENAMINE-ZINC05071913