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PUBCHEM-ZINC02046960

 MMsINC code: MMs02865203
Type: Neutral
Formula: C14H20BrN5O2
SMILES:   Brc1ccc(OCCCON2C(N=C(N=C2N)N)(C)C)cc1
InChI:   InChI=1/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)

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Potential Energy
Epot(MMFF94)=3.64756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.251 g/mol  logS: -4.37905  SlogP: 1.8307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919881  Sterimol/B1: 2.43371  Sterimol/B2: 3.26702  Sterimol/B3: 5.48204
  Sterimol/B4: 6.85808  Sterimol/L: 17.5568 
 
 Surface and Volume Properties
  Accessible surface: 608.664  Positive charged surface: 361.114  Negative charged surface: 247.549  Volume: 314.25
  Hydrophobic surface: 398.316  Hydrophilic surface: 210.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.