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CHEMSTAR-ZINC00481982

 MMsINC code: MMs01075260
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1n(nc(C)c1\C=N\c1cc2c([nH]nc2)cc1)-c1ccccc1
InChI:   InChI=1/C18H15N5O/c1-12-16(18(24)23(22-12)15-5-3-2-4-6-15)11-19-14-7-8-17-13(9-14)10-20-21-17/h2-11,24H,1H3,(H,20,21)/b19-11+

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Potential Energy
Epot(MMFF94)=101.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.00895  SlogP: 3.51322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371448  Sterimol/B1: 2.0713  Sterimol/B2: 2.92292  Sterimol/B3: 3.44636
  Sterimol/B4: 8.08719  Sterimol/L: 17.676 
 
 Surface and Volume Properties
  Accessible surface: 578.336  Positive charged surface: 339.344  Negative charged surface: 233.402  Volume: 301.75
  Hydrophobic surface: 460.741  Hydrophilic surface: 117.595
 
 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.