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MDPI-ZINC03851114

 MMsINC code: MMs02183137
Type: Neutral
Formula: C8H15N4OPS
SMILES:   S=P(Oc1ccccc1)(N(N)C)N(N)C
InChI:   InChI=1/C8H15N4OPS/c1-11(9)14(15,12(2)10)13-8-6-4-3-5-7-8/h3-7H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.275 g/mol  logS: -1.66662  SlogP: 0.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190714  Sterimol/B1: 2.36479  Sterimol/B2: 3.93571  Sterimol/B3: 4.1348
  Sterimol/B4: 6.44752  Sterimol/L: 12.3463 
 
 Surface and Volume Properties
  Accessible surface: 414.989  Positive charged surface: 262.678  Negative charged surface: 152.311  Volume: 221.5
  Hydrophobic surface: 263.477  Hydrophilic surface: 151.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.