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CHEMBLOCK-ZINC01424779

 MMsINC code: MMs00520392
Type: Neutral
Formula: C12H12N4O3
SMILES:   O=C(Nc1cc(ccc1)C)Cn1ncc([N+](=O)[O-])c1
InChI:   InChI=1/C12H12N4O3/c1-9-3-2-4-10(5-9)14-12(17)8-15-7-11(6-13-15)16(18)19/h2-7H,8H2,1H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=68.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -2.97551  SlogP: 2.00482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407627  Sterimol/B1: 2.72431  Sterimol/B2: 2.77831  Sterimol/B3: 4.22846
  Sterimol/B4: 5.32624  Sterimol/L: 16.1762 
 
 Surface and Volume Properties
  Accessible surface: 484.2  Positive charged surface: 270.773  Negative charged surface: 213.427  Volume: 234.5
  Hydrophobic surface: 327.471  Hydrophilic surface: 156.729
 
 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.