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ACROSORGANICS-ZINC00086964

 MMsINC code: MMs00003891
Type: Neutral
Formula: C11H8N4O
SMILES:   O=C1NC=Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)

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Potential Energy
Epot(MMFF94)=49.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.212 g/mol  logS: -2.5529  SlogP: 1.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272198  Sterimol/B1: 2.5324  Sterimol/B2: 2.67114  Sterimol/B3: 3.77054
  Sterimol/B4: 5.05412  Sterimol/L: 12.7527 
 
 Surface and Volume Properties
  Accessible surface: 401.003  Positive charged surface: 236.01  Negative charged surface: 164.993  Volume: 192.875
  Hydrophobic surface: 273.583  Hydrophilic surface: 127.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.