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LOPAC-ZINC00005239

 MMsINC code: MMs02125307
Type: Neutral
Formula: C12H11N5O
SMILES:   O(Cc1ccccc1)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -3.9241  SlogP: 1.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744406  Sterimol/B1: 3.61722  Sterimol/B2: 3.61752  Sterimol/B3: 4.86334
  Sterimol/B4: 5.43781  Sterimol/L: 14.0259 
 
 Surface and Volume Properties
  Accessible surface: 469.692  Positive charged surface: 325.164  Negative charged surface: 144.528  Volume: 220.875
  Hydrophobic surface: 294.643  Hydrophilic surface: 175.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.