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PUBCHEM-ZINC05500686

 MMsINC code: MMs03288310
Type: Neutral
Formula: C15H16BrN5O3
SMILES:   Brc1ccc(N=Nc2[nH]c(cn2)CC(NC(=O)C)C(OC)=O)cc1
InChI:   InChI=1/C15H16BrN5O3/c1-9(22)18-13(14(23)24-2)7-12-8-17-15(19-12)21-20-11-5-3-10(16)4-6-11/h3-6,8,13H,7H2,1-2H3,(H,17,19)(H,18,22)/b21-20+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.229 g/mol  logS: -4.35008  SlogP: 2.80777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238974  Sterimol/B1: 2.0329  Sterimol/B2: 2.50079  Sterimol/B3: 3.59361
  Sterimol/B4: 8.72464  Sterimol/L: 19.4058 
 
 Surface and Volume Properties
  Accessible surface: 626.56  Positive charged surface: 368.757  Negative charged surface: 257.803  Volume: 319.5
  Hydrophobic surface: 500.644  Hydrophilic surface: 125.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.