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PUBCHEM-ZINC05975721

 MMsINC code: MMs03471207
Type: Neutral
Formula: C13H12N4O3
SMILES:   Oc1ccccc1/C(=N/NC(=O)C1=CN=CNC1=O)/C
InChI:   InChI=1/C13H12N4O3/c1-8(9-4-2-3-5-11(9)18)16-17-13(20)10-6-14-7-15-12(10)19/h2-7,18H,1H3,(H,17,20)(H,14,15,19)/b16-8-

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Potential Energy
Epot(MMFF94)=62.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -2.69639  SlogP: 0.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925959  Sterimol/B1: 2.39645  Sterimol/B2: 3.01949  Sterimol/B3: 4.33658
  Sterimol/B4: 7.67745  Sterimol/L: 12.6528 
 
 Surface and Volume Properties
  Accessible surface: 476.302  Positive charged surface: 319.923  Negative charged surface: 156.379  Volume: 243.125
  Hydrophobic surface: 284.064  Hydrophilic surface: 192.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.