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NCID-ZINC04974571

 MMsINC code: MMs02422602
Type: Neutral
Formula: C11H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C(\C(C)=C)/C
InChI:   InChI=1/C11H12N4O4/c1-7(2)8(3)12-13-10-5-4-9(14(16)17)6-11(10)15(18)19/h4-6,13H,1H2,2-3H3/b12-8-

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Potential Energy
Epot(MMFF94)=94.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.241 g/mol  logS: -3.63881  SlogP: 2.8669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599803  Sterimol/B1: 2.12051  Sterimol/B2: 3.96628  Sterimol/B3: 4.8494
  Sterimol/B4: 5.60122  Sterimol/L: 13.4784 
 
 Surface and Volume Properties
  Accessible surface: 470.585  Positive charged surface: 207.452  Negative charged surface: 263.133  Volume: 232.625
  Hydrophobic surface: 288.933  Hydrophilic surface: 181.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.