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PUBCHEM-ZINC01459902

 MMsINC code: MMs02808529
Type: Neutral
Formula: C11H10Br2N4O
SMILES:   Brc1c2N(C)C(=O)N(c2c(Br)c2[nH]c(nc12)C)C
InChI:   InChI=1/C11H10Br2N4O/c1-4-14-7-5(12)9-10(6(13)8(7)15-4)17(3)11(18)16(9)2/h1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=58.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.036 g/mol  logS: -3.98734  SlogP: 3.40232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180976  Sterimol/B1: 2.51192  Sterimol/B2: 2.51373  Sterimol/B3: 5.2475
  Sterimol/B4: 5.66057  Sterimol/L: 13.0204 
 
 Surface and Volume Properties
  Accessible surface: 472.168  Positive charged surface: 258.711  Negative charged surface: 213.457  Volume: 254.75
  Hydrophobic surface: 396.941  Hydrophilic surface: 75.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.