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ENAMINE-ZINC03162849

 MMsINC code: MMs01291712
Type: Neutral
Formula: C10H15N3OS
SMILES:   s1ccnc1NC(=O)CN1CCCCC1
InChI:   InChI=1/C10H15N3OS/c14-9(12-10-11-4-7-15-10)8-13-5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,11,12,14)

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Potential Energy
Epot(MMFF94)=39.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -1.71038  SlogP: 1.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485245  Sterimol/B1: 2.72435  Sterimol/B2: 2.86746  Sterimol/B3: 3.61412
  Sterimol/B4: 4.91656  Sterimol/L: 14.4169 
 
 Surface and Volume Properties
  Accessible surface: 442.981  Positive charged surface: 319.648  Negative charged surface: 123.333  Volume: 212.75
  Hydrophobic surface: 379.54  Hydrophilic surface: 63.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01291713
ENAMINE-ZINC03162849