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NCID-ZINC01631653

 MMsINC code: MMs02276520
Type: Neutral
Formula: C11H13BrN4O
SMILES:   BrC=1NC(=O)c2[nH]cc(N3CCCCC3)c2N=1
InChI:   InChI=1/C11H13BrN4O/c12-11-14-8-7(16-4-2-1-3-5-16)6-13-9(8)10(17)15-11/h6,13H,1-5H2,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=43.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.156 g/mol  logS: -2.61864  SlogP: 2.1308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117153  Sterimol/B1: 2.3892  Sterimol/B2: 3.58227  Sterimol/B3: 3.65787
  Sterimol/B4: 7.63814  Sterimol/L: 12.7735 
 
 Surface and Volume Properties
  Accessible surface: 465.101  Positive charged surface: 267.102  Negative charged surface: 197.999  Volume: 233.25
  Hydrophobic surface: 311.479  Hydrophilic surface: 153.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.