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CHEMBRIDGE-ZINC02871002

 MMsINC code: MMs00730239
Type: Neutral
Formula: C10H12N4O3
SMILES:   O(n1nnc2c1cc([N+](=O)[O-])cc2)CCCC
InChI:   InChI=1/C10H12N4O3/c1-2-3-6-17-13-10-7-8(14(15)16)4-5-9(10)11-12-13/h4-5,7H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -3.01788  SlogP: 1.5682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149743  Sterimol/B1: 2.37538  Sterimol/B2: 2.37721  Sterimol/B3: 4.26384
  Sterimol/B4: 5.17086  Sterimol/L: 15.519 
 
 Surface and Volume Properties
  Accessible surface: 454.357  Positive charged surface: 232.082  Negative charged surface: 222.274  Volume: 211.375
  Hydrophobic surface: 286.643  Hydrophilic surface: 167.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.