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OTAVA-ZINC04749595

 MMsINC code: MMs02586061
Type: Neutral
Formula: C15H17BrN4O3
SMILES:   BrC=1C(=O)NN=CC=1N\N=C/c1cc(OC)c(OCCC)cc1
InChI:   InChI=1/C15H17BrN4O3/c1-3-6-23-12-5-4-10(7-13(12)22-2)8-17-19-11-9-18-20-15(21)14(11)16/h4-5,7-9H,3,6H2,1-2H3,(H2,19,20,21)/b17-8-

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Potential Energy
Epot(MMFF94)=161.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.23 g/mol  logS: -4.10389  SlogP: 2.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300844  Sterimol/B1: 1.969  Sterimol/B2: 3.23896  Sterimol/B3: 3.27347
  Sterimol/B4: 9.49665  Sterimol/L: 16.3134 
 
 Surface and Volume Properties
  Accessible surface: 587.976  Positive charged surface: 385.161  Negative charged surface: 202.815  Volume: 309.125
  Hydrophobic surface: 400.206  Hydrophilic surface: 187.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.