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NCID-ZINC04758415

 MMsINC code: MMs02400705
Type: Neutral
Formula: C10H8N4O2
SMILES:   O=[N+]([O-])c1cc2c(nncc2N2CC2)cc1
InChI:   InChI=1/C10H8N4O2/c15-14(16)7-1-2-9-8(5-7)10(6-11-12-9)13-3-4-13/h1-2,5-6H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.2 g/mol  logS: -2.83272  SlogP: 1.358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336963  Sterimol/B1: 2.74904  Sterimol/B2: 2.7912  Sterimol/B3: 4.07302
  Sterimol/B4: 5.34021  Sterimol/L: 11.6364 
 
 Surface and Volume Properties
  Accessible surface: 379.102  Positive charged surface: 169.657  Negative charged surface: 206.098  Volume: 185.875
  Hydrophobic surface: 237.222  Hydrophilic surface: 141.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.