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CHEMDIV-ZINC00070609

 MMsINC code: MMs00830547
Type: Neutral
Formula: C18H15N5O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3nc[nH]n3)ccc1)cc(cc2)CC
InChI:   InChI=1/C18H15N5O2/c1-2-11-6-7-15-14(8-11)22-18(25-15)12-4-3-5-13(9-12)21-17(24)16-19-10-20-23-16/h3-10H,2H2,1H3,(H,21,24)(H,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.351 g/mol  logS: -6.09  SlogP: 3.42757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142788  Sterimol/B1: 2.06671  Sterimol/B2: 3.74281  Sterimol/B3: 4.70924
  Sterimol/B4: 6.7181  Sterimol/L: 19.2104 
 
 Surface and Volume Properties
  Accessible surface: 600.643  Positive charged surface: 381.451  Negative charged surface: 219.192  Volume: 305.375
  Hydrophobic surface: 406.203  Hydrophilic surface: 194.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.