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CHEMBLOCK-ZINC01056553

 MMsINC code: MMs00511293
Type: Neutral
Formula: C19H19BrN4O2
SMILES:   Brc1ccc(N2C(=O)C(N3CCN(CC3)c3ncccc3)CC2=O)cc1
InChI:   InChI=1/C19H19BrN4O2/c20-14-4-6-15(7-5-14)24-18(25)13-16(19(24)26)22-9-11-23(12-10-22)17-3-1-2-8-21-17/h1-8,16H,9-13H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=146.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.291 g/mol  logS: -3.81104  SlogP: 2.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903786  Sterimol/B1: 3.34957  Sterimol/B2: 3.82895  Sterimol/B3: 3.89092
  Sterimol/B4: 6.95076  Sterimol/L: 18.1572 
 
 Surface and Volume Properties
  Accessible surface: 620.781  Positive charged surface: 353.017  Negative charged surface: 267.764  Volume: 348.75
  Hydrophobic surface: 532.229  Hydrophilic surface: 88.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.