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NCID-ZINC05510614

 MMsINC code: MMs02469455
Type: Neutral
Formula: C6H10N6O2
SMILES:   O=C1NC2NC3NC(=O)NC3NC2N1
InChI:   InChI=1/C6H10N6O2/c13-5-9-1-2(10-5)8-4-3(7-1)11-6(14)12-4/h1-4,7-8H,(H2,9,10,13)(H2,11,12,14)/t1-,2-,3+,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.186 g/mol  logS: 0.87856  SlogP: -2.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625724  Sterimol/B1: 2.57153  Sterimol/B2: 2.97673  Sterimol/B3: 3.05739
  Sterimol/B4: 4.45259  Sterimol/L: 12.4352 
 
 Surface and Volume Properties
  Accessible surface: 352.564  Positive charged surface: 245.47  Negative charged surface: 107.094  Volume: 157.25
  Hydrophobic surface: 53.061  Hydrophilic surface: 299.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.