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CHEMDIV-ZINC06841721

MMsINC code: MMs01046177

Type: Neutral
Formula: C16H12N4O4
SMILES:   o1nc(nc1C(=O)Nc1cc2OCCOc2cc1)-c1ccncc1
InChI:   InChI=1/C16H12N4O4/c21-15(16-19-14(20-24-16)10-3-5-17-6-4-10)18-11-1-2-12-13(9-11)23-8-7-22-12/h1-6,9H,7-8H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.296 g/mol  logS: -4.14518  SlogP: 2.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00950541  Sterimol/B1: 2.27087  Sterimol/B2: 2.4508  Sterimol/B3: 3.1914
  Sterimol/B4: 6.5047  Sterimol/L: 19.0135 
 
 Surface and Volume Properties
  Accessible surface: 559.321  Positive charged surface: 372.347  Negative charged surface: 186.973  Volume: 281.25
  Hydrophobic surface: 415.074  Hydrophilic surface: 144.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.