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PUBCHEM-ZINC00989035

 MMsINC code: MMs02750869
Type: Neutral
Formula: C19H13BrN4O
SMILES:   Brc1ccccc1C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccccc1
InChI:   InChI=1/C19H13BrN4O/c20-14-9-5-4-8-12(14)15-13(10-21)18(22)25-19-16(15)17(23-24-19)11-6-2-1-3-7-11/h1-9,15H,22H2,(H,23,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=117.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.244 g/mol  logS: -6.52032  SlogP: 4.05738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271882  Sterimol/B1: 3.91661  Sterimol/B2: 4.70635  Sterimol/B3: 5.21501
  Sterimol/B4: 6.18985  Sterimol/L: 13.4223 
 
 Surface and Volume Properties
  Accessible surface: 530.447  Positive charged surface: 260.255  Negative charged surface: 270.192  Volume: 319
  Hydrophobic surface: 354.666  Hydrophilic surface: 175.781
 
 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.