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IFLAB-ZINC04136075

 MMsINC code: MMs02020130
Type: Neutral
Formula: C15H17BrN4O
SMILES:   Brc1ccc(cc1)/C(=N\NC(=O)c1[nH]nc(c1)C(C)C)/C
InChI:   InChI=1/C15H17BrN4O/c1-9(2)13-8-14(19-18-13)15(21)20-17-10(3)11-4-6-12(16)7-5-11/h4-9H,1-3H3,(H,18,19)(H,20,21)/b17-10-

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Potential Energy
Epot(MMFF94)=84.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.232 g/mol  logS: -4.24059  SlogP: 3.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475995  Sterimol/B1: 2.21973  Sterimol/B2: 4.87652  Sterimol/B3: 5.38256
  Sterimol/B4: 6.20411  Sterimol/L: 15.2556 
 
 Surface and Volume Properties
  Accessible surface: 573.013  Positive charged surface: 289.541  Negative charged surface: 283.472  Volume: 299.25
  Hydrophobic surface: 421.271  Hydrophilic surface: 151.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.