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LOPAC-ZINC02558692

 MMsINC code: MMs02125752
Type: Neutral
Formula: C13H13N5O2
SMILES:   O(CCC)c1ccccc1C1=NC(=O)c2n[nH]nc2N1
InChI:   InChI=1/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -2.95919  SlogP: 1.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142708  Sterimol/B1: 2.37747  Sterimol/B2: 2.38257  Sterimol/B3: 2.84068
  Sterimol/B4: 8.30993  Sterimol/L: 14.1587 
 
 Surface and Volume Properties
  Accessible surface: 481.996  Positive charged surface: 300.839  Negative charged surface: 181.157  Volume: 246
  Hydrophobic surface: 267.463  Hydrophilic surface: 214.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.