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ENAMINE-ZINC01396123

 MMsINC code: MMs01239835
Type: Neutral
Formula: C11H9N3O5
SMILES:   O=C1NC(C=C(N1)C(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H9N3O5/c15-10(16)9-5-8(12-11(17)13-9)6-2-1-3-7(4-6)14(18)19/h1-5,8H,(H,15,16)(H2,12,13,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.209 g/mol  logS: -2.87851  SlogP: 1.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150883  Sterimol/B1: 2.37093  Sterimol/B2: 3.50493  Sterimol/B3: 5.14824
  Sterimol/B4: 5.52385  Sterimol/L: 13.6618 
 
 Surface and Volume Properties
  Accessible surface: 441.798  Positive charged surface: 210.859  Negative charged surface: 230.938  Volume: 214.125
  Hydrophobic surface: 159.063  Hydrophilic surface: 282.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01239836
ENAMINE-ZINC01396123