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NCID-ZINC01575634

 MMsINC code: MMs02234397
Type: Neutral
Formula: C12H11N3O4
SMILES:   O=C1NC(=O)NC=C1NC(OCc1ccccc1)=O
InChI:   InChI=1/C12H11N3O4/c16-10-9(6-13-11(17)15-10)14-12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,18)(H2,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.237 g/mol  logS: -2.49589  SlogP: 0.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336091  Sterimol/B1: 2.36988  Sterimol/B2: 3.59966  Sterimol/B3: 3.80723
  Sterimol/B4: 3.92277  Sterimol/L: 16.6051 
 
 Surface and Volume Properties
  Accessible surface: 479.922  Positive charged surface: 274.049  Negative charged surface: 205.873  Volume: 226
  Hydrophobic surface: 263.247  Hydrophilic surface: 216.675
 
 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.