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CHEMBLOCK-ZINC04653740

 MMsINC code: MMs00568004
Type: Neutral
Formula: C15H14N4O
SMILES:   O(Cc1ccccc1C)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C15H14N4O/c1-11-4-2-3-5-13(11)10-20-14-8-6-12(7-9-14)15-16-18-19-17-15/h2-9H,10H2,1H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=70.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -4.31332  SlogP: 3.02052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058216  Sterimol/B1: 2.04749  Sterimol/B2: 2.37726  Sterimol/B3: 2.51236
  Sterimol/B4: 6.68543  Sterimol/L: 16.9458 
 
 Surface and Volume Properties
  Accessible surface: 497.796  Positive charged surface: 246.739  Negative charged surface: 218.033  Volume: 255.25
  Hydrophobic surface: 415.556  Hydrophilic surface: 82.24
 
 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


MMs00568005
CHEMBLOCK-ZINC04653740