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NCID-ZINC04771602

 MMsINC code: MMs02402753
Type: Neutral
Formula: C12H9ClN4O
SMILES:   Clc1cc(ccc1)Cn1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C12H9ClN4O/c13-9-3-1-2-8(4-9)5-17-7-16-10-11(17)14-6-15-12(10)18/h1-4,6-7H,5H2,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.684 g/mol  logS: -3.55233  SlogP: 2.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120968  Sterimol/B1: 2.57359  Sterimol/B2: 4.29388  Sterimol/B3: 4.58976
  Sterimol/B4: 5.90609  Sterimol/L: 12.1056 
 
 Surface and Volume Properties
  Accessible surface: 445.716  Positive charged surface: 246.639  Negative charged surface: 199.078  Volume: 225.625
  Hydrophobic surface: 301.692  Hydrophilic surface: 144.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.