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IBS-ZINC00489896

 MMsINC code: MMs01738028
Type: Tautomer
Formula: C8H11N5
SMILES:   [nH]1c2ncnc(NC(C)C)c2nc1
InChI:   InChI=1/C8H11N5/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H2,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -2.23408  SlogP: 1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807237  Sterimol/B1: 2.20617  Sterimol/B2: 4.21817  Sterimol/B3: 4.29556
  Sterimol/B4: 4.55515  Sterimol/L: 11.6527 
 
 Surface and Volume Properties
  Accessible surface: 377.135  Positive charged surface: 300.727  Negative charged surface: 76.4078  Volume: 171.625
  Hydrophobic surface: 211.481  Hydrophilic surface: 165.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs01738027
IBS-ZINC00489896