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CHEMBRIDGE-ZINC00001225

 MMsINC code: MMs00583186
Type: Neutral
Formula: C11H15N3S
SMILES:   S=C(N\N=C\c1ccc(cc1)C(C)C)N
InChI:   InChI=1/C11H15N3S/c1-8(2)10-5-3-9(4-6-10)7-13-14-11(12)15/h3-8H,1-2H3,(H3,12,14,15)/b13-7+

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Potential Energy
Epot(MMFF94)=33.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -4.07532  SlogP: 1.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492264  Sterimol/B1: 2.37462  Sterimol/B2: 3.08149  Sterimol/B3: 4.87391
  Sterimol/B4: 5.20526  Sterimol/L: 15.6846 
 
 Surface and Volume Properties
  Accessible surface: 466.099  Positive charged surface: 273.636  Negative charged surface: 192.463  Volume: 224.5
  Hydrophobic surface: 239.118  Hydrophilic surface: 226.981
 
 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


MMs00583187
CHEMBRIDGE-ZINC00001225