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NCID-ZINC01685241

 MMsINC code: MMs02318452
Type: Neutral
Formula: C6H5N5O
SMILES:   O=C(N)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H5N5O/c7-5(12)3-4-6(10-1-8-3)11-2-9-4/h1-2H,(H2,7,12)(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.14 g/mol  logS: -1.87698  SlogP: -0.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.28971e-07  Sterimol/B1: 2.09722  Sterimol/B2: 2.09887  Sterimol/B3: 2.55081
  Sterimol/B4: 6.12003  Sterimol/L: 10.1248 
 
 Surface and Volume Properties
  Accessible surface: 316.16  Positive charged surface: 242.774  Negative charged surface: 73.3859  Volume: 134.875
  Hydrophobic surface: 98.0035  Hydrophilic surface: 218.1565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.