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AURORAFEINCHEMIE-ZINC03956991

 MMsINC code: MMs00458712
Type: Neutral
Formula: C9H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NN=C(C)C
InChI:   InChI=1/C9H10N4O4/c1-6(2)10-11-8-4-3-7(12(14)15)5-9(8)13(16)17/h3-5,11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -3.13299  SlogP: 2.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151658  Sterimol/B1: 2.24629  Sterimol/B2: 2.59669  Sterimol/B3: 4.10597
  Sterimol/B4: 5.12807  Sterimol/L: 13.847 
 
 Surface and Volume Properties
  Accessible surface: 433.247  Positive charged surface: 190.817  Negative charged surface: 242.43  Volume: 199.875
  Hydrophobic surface: 263.331  Hydrophilic surface: 169.916
 
 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.