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ENAMINE-ZINC05070721

 MMsINC code: MMs01582495
Type: Tautomer
Formula: C14H13N5
SMILES:   [nH]1c2c(nc1N\N=C(\C)/c1cccnc1)cccc2
InChI:   InChI=1/C14H13N5/c1-10(11-5-4-8-15-9-11)18-19-14-16-12-6-2-3-7-13(12)17-14/h2-9H,1H3,(H2,16,17,19)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -3.07637  SlogP: 2.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031257  Sterimol/B1: 1.969  Sterimol/B2: 2.1033  Sterimol/B3: 2.51207
  Sterimol/B4: 7.15868  Sterimol/L: 16.2663 
 
 Surface and Volume Properties
  Accessible surface: 491.544  Positive charged surface: 315.394  Negative charged surface: 176.15  Volume: 244.25
  Hydrophobic surface: 390.217  Hydrophilic surface: 101.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01582494
ENAMINE-ZINC05070721