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CHEMBRIDGE-ZINC00268023

 MMsINC code: MMs00599051
Type: Neutral
Formula: C15H13N3O2
SMILES:   O(C)c1cc(ccc1)C1=Nc2c(cccc2)C(=O)N1N
InChI:   InChI=1/C15H13N3O2/c1-20-11-6-4-5-10(9-11)14-17-13-8-3-2-7-12(13)15(19)18(14)16/h2-9H,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -3.98966  SlogP: 2.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217067  Sterimol/B1: 2.09105  Sterimol/B2: 2.84717  Sterimol/B3: 3.24911
  Sterimol/B4: 6.50241  Sterimol/L: 15.0056 
 
 Surface and Volume Properties
  Accessible surface: 482.673  Positive charged surface: 309.406  Negative charged surface: 173.268  Volume: 249.5
  Hydrophobic surface: 377.73  Hydrophilic surface: 104.943
 
 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.