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ENAMINE-ZINC00501903

MMsINC code: MMs01231828

Type: Neutral
Formula: C17H12N4O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H12N4O2/c22-16(12-9-18-13-7-3-1-5-10(12)13)21-20-15-11-6-2-4-8-14(11)19-17(15)23/h1-9,18H,(H,21,22)(H,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.309 g/mol  logS: -4.47778  SlogP: 2.2541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202569  Sterimol/B1: 2.097  Sterimol/B2: 2.56889  Sterimol/B3: 4.24256
  Sterimol/B4: 5.83901  Sterimol/L: 16.6908 
 
 Surface and Volume Properties
  Accessible surface: 526.003  Positive charged surface: 260.031  Negative charged surface: 259.268  Volume: 275.875
  Hydrophobic surface: 330.301  Hydrophilic surface: 195.702
 
 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.