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PUBCHEM-ZINC05943779

 MMsINC code: MMs03455128
Type: Neutral
Formula: C12H14N4O3
SMILES:   O=[N+]([O-])C=1C=CC2=NC3([N+]([O-])=C2C=1N)CCCCC3
InChI:   InChI=1/C12H14N4O3/c13-10-9(16(18)19)5-4-8-11(10)15(17)12(14-8)6-2-1-3-7-12/h4-5H,1-3,6-7,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -4.19566  SlogP: 1.0695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0998201  Sterimol/B1: 2.52564  Sterimol/B2: 3.61914  Sterimol/B3: 3.63428
  Sterimol/B4: 6.42807  Sterimol/L: 13.8636 
 
 Surface and Volume Properties
  Accessible surface: 435.496  Positive charged surface: 251.86  Negative charged surface: 183.636  Volume: 227.125
  Hydrophobic surface: 278.143  Hydrophilic surface: 157.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.