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NCID-ZINC01666695

 MMsINC code: MMs02302841
Type: Neutral
Formula: C7H8N4O2
SMILES:   O(C)c1nc(OC)nc2[nH]cnc12
InChI:   InChI=1/C7H8N4O2/c1-12-6-4-5(9-3-8-4)10-7(11-6)13-2/h3H,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.167 g/mol  logS: -2.4857  SlogP: 0.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250006  Sterimol/B1: 2.3779  Sterimol/B2: 2.37816  Sterimol/B3: 2.56872
  Sterimol/B4: 6.57818  Sterimol/L: 11.2113 
 
 Surface and Volume Properties
  Accessible surface: 360.079  Positive charged surface: 302.321  Negative charged surface: 57.7585  Volume: 158.75
  Hydrophobic surface: 238.705  Hydrophilic surface: 121.374
 
 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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Ions/Tautomers related molecules: no related molecules available.