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NCID-ZINC01684038

 MMsINC code: MMs02317532
Type: Neutral
Formula: C10H15N5S
SMILES:   S=C1NC(=Nc2n(cnc12)CC(CC)C)N
InChI:   InChI=1/C10H15N5S/c1-3-6(2)4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,3-4H2,1-2H3,(H3,11,13,14,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -3.60032  SlogP: 1.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886506  Sterimol/B1: 2.67335  Sterimol/B2: 3.14581  Sterimol/B3: 3.96721
  Sterimol/B4: 6.04261  Sterimol/L: 13.2784 
 
 Surface and Volume Properties
  Accessible surface: 451.056  Positive charged surface: 292.26  Negative charged surface: 158.795  Volume: 223.625
  Hydrophobic surface: 208.362  Hydrophilic surface: 242.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.