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ENAMINE-ZINC03124060

 MMsINC code: MMs01290821
Type: Tautomer
Formula: C9H19N4PS
SMILES:   S=P(N(C)C)(N(C)C)c1nccn1CC
InChI:   InChI=1/C9H19N4PS/c1-6-13-8-7-10-9(13)14(15,11(2)3)12(4)5/h7-8H,6H2,1-5H3

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Potential Energy
Epot(MMFF94)=54.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.319 g/mol  logS: -1.15232  SlogP: 1.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369191  Sterimol/B1: 2.71358  Sterimol/B2: 3.96448  Sterimol/B3: 5.2785
  Sterimol/B4: 6.1061  Sterimol/L: 10.867 
 
 Surface and Volume Properties
  Accessible surface: 430.474  Positive charged surface: 355.457  Negative charged surface: 75.0167  Volume: 239.5
  Hydrophobic surface: 355.831  Hydrophilic surface: 74.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01290820
ENAMINE-ZINC03124060