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PUBCHEM-ZINC00333594

 MMsINC code: MMs02657149
Type: Neutral
Formula: C10H10N4O2
SMILES:   O(CC(=O)Nn1cnnc1)c1ccccc1
InChI:   InChI=1/C10H10N4O2/c15-10(13-14-7-11-12-8-14)6-16-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -2.0066  SlogP: 0.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045144  Sterimol/B1: 2.37367  Sterimol/B2: 2.37642  Sterimol/B3: 3.51734
  Sterimol/B4: 4.19335  Sterimol/L: 15.1804 
 
 Surface and Volume Properties
  Accessible surface: 431.879  Positive charged surface: 258.987  Negative charged surface: 172.892  Volume: 197.5
  Hydrophobic surface: 318.586  Hydrophilic surface: 113.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.