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CHEMBRIDGE-ZINC00569881

 MMsINC code: MMs00632445
Type: Neutral
Formula: C18H15N5O2
SMILES:   Oc1c(ccc(O)c1C)-c1n[nH]cc1-c1nncn1-c1ccccc1
InChI:   InChI=1/C18H15N5O2/c1-11-15(24)8-7-13(17(11)25)16-14(9-19-21-16)18-22-20-10-23(18)12-5-3-2-4-6-12/h2-10,24-25H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.351 g/mol  logS: -4.6547  SlogP: 3.04402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106184  Sterimol/B1: 3.83546  Sterimol/B2: 4.62713  Sterimol/B3: 4.80437
  Sterimol/B4: 4.9541  Sterimol/L: 15.8303 
 
 Surface and Volume Properties
  Accessible surface: 555.368  Positive charged surface: 328.486  Negative charged surface: 226.882  Volume: 307.875
  Hydrophobic surface: 365.593  Hydrophilic surface: 189.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.