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NCID-ZINC01686853

 MMsINC code: MMs02319675
Type: Neutral
Formula: C18H12N6O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)C(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C18H12N6O4/c25-15-13(9-5-1-3-7-11(9)19-15)21-23-17(27)18(28)24-22-14-10-6-2-4-8-12(10)20-16(14)26/h1-8H,(H,23,27)(H,24,28)(H,19,21,25)(H,20,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.332 g/mol  logS: -5.24942  SlogP: -0.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00102988  Sterimol/B1: 2.097  Sterimol/B2: 2.47482  Sterimol/B3: 2.6662
  Sterimol/B4: 7.30215  Sterimol/L: 19.7488 
 
 Surface and Volume Properties
  Accessible surface: 615.74  Positive charged surface: 323.485  Negative charged surface: 292.255  Volume: 318
  Hydrophobic surface: 318.45  Hydrophilic surface: 297.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.