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NCID-ZINC01580010

 MMsINC code: MMs02237698
Type: Neutral
Formula: C6H6N4O2
SMILES:   O=C1N=C(NC=2NC(=O)CC1=2)N
InChI:   InChI=1/C6H6N4O2/c7-6-9-4-2(5(12)10-6)1-3(11)8-4/h1H2,(H4,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.14 g/mol  logS: -1.18149  SlogP: -1.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176658  Sterimol/B1: 2.38085  Sterimol/B2: 2.38225  Sterimol/B3: 3.90673
  Sterimol/B4: 4.4332  Sterimol/L: 10.6982 
 
 Surface and Volume Properties
  Accessible surface: 318.479  Positive charged surface: 209.584  Negative charged surface: 108.895  Volume: 135.125
  Hydrophobic surface: 52.0131  Hydrophilic surface: 266.4659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.