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MAYBRIDGE-ZINC00083128

 MMsINC code: MMs02129226
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(C(=O)C=1C(c2c(n[nH]c2)NC=1C)c1ccccc1)C
InChI:   InChI=1/C15H15N3O2/c1-9-12(15(19)20-2)13(10-6-4-3-5-7-10)11-8-16-18-14(11)17-9/h3-8,13H,1-2H3,(H2,16,17,18)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.75146  SlogP: 2.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271889  Sterimol/B1: 2.19131  Sterimol/B2: 3.63169  Sterimol/B3: 4.432
  Sterimol/B4: 8.83847  Sterimol/L: 12.2047 
 
 Surface and Volume Properties
  Accessible surface: 484.158  Positive charged surface: 311.586  Negative charged surface: 172.572  Volume: 256.25
  Hydrophobic surface: 339.691  Hydrophilic surface: 144.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.