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ASINEX-ZINC04014086

 MMsINC code: MMs00296311
Type: Neutral
Formula: C16H17BrN4O2
SMILES:   Brc1cc(ccc1)C1=NOC(C1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H17BrN4O2/c17-13-4-1-3-12(9-13)14-10-15(23-20-14)16(22)19-5-2-7-21-8-6-18-11-21/h1,3-4,6,8-9,11,15H,2,5,7,10H2,(H,19,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.242 g/mol  logS: -3.7054  SlogP: 2.6115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555108  Sterimol/B1: 2.2217  Sterimol/B2: 4.89036  Sterimol/B3: 5.12399
  Sterimol/B4: 5.99913  Sterimol/L: 17.2074 
 
 Surface and Volume Properties
  Accessible surface: 614.854  Positive charged surface: 354.188  Negative charged surface: 260.666  Volume: 319.25
  Hydrophobic surface: 487.377  Hydrophilic surface: 127.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.