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NANOSIN-ZINC00252562

 MMsINC code: MMs02191738
Type: Neutral
Formula: C16H14ClN5O2
SMILES:   Clc1cc(\C=N\NC(=O)CCn2nnc3c2cccc3)c(O)cc1
InChI:   InChI=1/C16H14ClN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.774 g/mol  logS: -3.48464  SlogP: 2.5971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481641  Sterimol/B1: 3.27638  Sterimol/B2: 3.33691  Sterimol/B3: 4.52023
  Sterimol/B4: 5.22454  Sterimol/L: 19.6839 
 
 Surface and Volume Properties
  Accessible surface: 589.244  Positive charged surface: 303.137  Negative charged surface: 286.107  Volume: 304.625
  Hydrophobic surface: 421.017  Hydrophilic surface: 168.227
 
 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.