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IBS-ZINC06669572

 MMsINC code: MMs01964926
Type: Neutral
Formula: C15H17BrN4O
SMILES:   Brc1cc2c3N=CN(CCCN(C)C)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C15H17BrN4O/c1-19(2)6-3-7-20-9-17-13-11-8-10(16)4-5-12(11)18-14(13)15(20)21/h4-5,8-9,18H,3,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=28.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.232 g/mol  logS: -3.61461  SlogP: 2.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472932  Sterimol/B1: 3.05117  Sterimol/B2: 3.37893  Sterimol/B3: 4.17777
  Sterimol/B4: 5.14123  Sterimol/L: 17.8074 
 
 Surface and Volume Properties
  Accessible surface: 562.897  Positive charged surface: 354.407  Negative charged surface: 202.942  Volume: 296.375
  Hydrophobic surface: 459.176  Hydrophilic surface: 103.721
 
 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


MMs01964927
IBS-ZINC06669572