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CHEMBRIDGE-ZINC00971720

 MMsINC code: MMs00649124
Type: Neutral
Formula: C16H13BrN4O3
SMILES:   Brc1ccc(N2C(=O)C(NNC(=O)c3cccnc3)CC2=O)cc1
InChI:   InChI=1/C16H13BrN4O3/c17-11-3-5-12(6-4-11)21-14(22)8-13(16(21)24)19-20-15(23)10-2-1-7-18-9-10/h1-7,9,13,19H,8H2,(H,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=104.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.209 g/mol  logS: -3.36906  SlogP: 1.4106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671517  Sterimol/B1: 3.5155  Sterimol/B2: 3.92573  Sterimol/B3: 4.09394
  Sterimol/B4: 6.01949  Sterimol/L: 18.163 
 
 Surface and Volume Properties
  Accessible surface: 589.505  Positive charged surface: 292.413  Negative charged surface: 297.093  Volume: 307.5
  Hydrophobic surface: 447.745  Hydrophilic surface: 141.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.