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ENAMINE-ZINC02651492

 MMsINC code: MMs01275719
Type: Neutral
Formula: C14H11N3O5
SMILES:   Oc1cc(ccc1)C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N3O5/c18-12-3-1-2-10(8-12)14(20)16-15-13(19)9-4-6-11(7-5-9)17(21)22/h1-8,18H,(H,15,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=95.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.258 g/mol  logS: -4.01168  SlogP: 1.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000950157  Sterimol/B1: 2.16447  Sterimol/B2: 2.17545  Sterimol/B3: 2.53105
  Sterimol/B4: 5.29682  Sterimol/L: 18.0852 
 
 Surface and Volume Properties
  Accessible surface: 519.653  Positive charged surface: 228.018  Negative charged surface: 291.635  Volume: 256.375
  Hydrophobic surface: 292.978  Hydrophilic surface: 226.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.