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MAYBRIDGE-ZINC04323466

 MMsINC code: MMs02165980
Type: Neutral
Formula: C11H10N7-
SMILES:   n1nn[n-]c1-c1cnn(c1N)-c1cc(ccc1)C
InChI:   InChI=1/C11H10N7/c1-7-3-2-4-8(5-7)18-10(12)9(6-13-18)11-14-16-17-15-11/h2-6H,12H2,1H3/q-1

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Potential Energy
Epot(MMFF94)=64.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.25 g/mol  logS: -2.70548  SlogP: 0.57212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174123  Sterimol/B1: 2.55672  Sterimol/B2: 2.79714  Sterimol/B3: 2.94935
  Sterimol/B4: 5.73553  Sterimol/L: 15.007 
 
 Surface and Volume Properties
  Accessible surface: 443.059  Positive charged surface: 210.852  Negative charged surface: 232.207  Volume: 219.875
  Hydrophobic surface: 270.743  Hydrophilic surface: 172.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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


MMs02165981
MAYBRIDGE-ZINC04323466