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ENAMINE-ZINC06881787

 MMsINC code: MMs01710238
Type: Neutral
Formula: C16H15N5OS
SMILES:   s1c2CCCCc2nc1NC(=O)c1nn(nc1)-c1ccccc1
InChI:   InChI=1/C16H15N5OS/c22-15(19-16-18-12-8-4-5-9-14(12)23-16)13-10-17-21(20-13)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=65.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.396 g/mol  logS: -3.58161  SlogP: 2.85484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804717  Sterimol/B1: 2.92414  Sterimol/B2: 2.98247  Sterimol/B3: 3.10558
  Sterimol/B4: 6.81344  Sterimol/L: 18.8199 
 
 Surface and Volume Properties
  Accessible surface: 571.658  Positive charged surface: 365.526  Negative charged surface: 206.132  Volume: 296
  Hydrophobic surface: 464.45  Hydrophilic surface: 107.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.