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IFLAB-ZINC00142685

 MMsINC code: MMs01975157
Type: Neutral
Formula: C11H12N4O3
SMILES:   O=C(N\N=C/1\NCCC\1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N4O3/c16-11(14-13-10-2-1-7-12-10)8-3-5-9(6-4-8)15(17)18/h3-6H,1-2,7H2,(H,12,13)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -2.93303  SlogP: 1.0215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125235  Sterimol/B1: 2.60251  Sterimol/B2: 2.85921  Sterimol/B3: 2.87964
  Sterimol/B4: 5.69736  Sterimol/L: 16.0759 
 
 Surface and Volume Properties
  Accessible surface: 464.466  Positive charged surface: 259.361  Negative charged surface: 205.105  Volume: 219.5
  Hydrophobic surface: 268.39  Hydrophilic surface: 196.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.