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NCID-ZINC05724276

 MMsINC code: MMs02490958
Type: Neutral
Formula: C16H14N4O4
SMILES:   O1C(=NC(\C=N\C(Cc2nc[nH]c2)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C16H14N4O4/c21-15(22)12(6-11-7-17-9-19-11)18-8-13-16(23)24-14(20-13)10-4-2-1-3-5-10/h1-5,7-9,12-13H,6H2,(H,17,19)(H,21,22)/b18-8+/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=74.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.312 g/mol  logS: -3.42741  SlogP: 0.84837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205848  Sterimol/B1: 2.14167  Sterimol/B2: 4.85464  Sterimol/B3: 5.78294
  Sterimol/B4: 6.33335  Sterimol/L: 13.6125 
 
 Surface and Volume Properties
  Accessible surface: 559.845  Positive charged surface: 352.623  Negative charged surface: 207.222  Volume: 292.625
  Hydrophobic surface: 340.714  Hydrophilic surface: 219.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.