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PUBCHEM-ZINC06519873

 MMsINC code: MMs03778477
Type: Neutral
Formula: C10H14N3O4PS
SMILES:   S=P(OCC1OC(N2C=CC(=NC2=O)N)C=C1)(O)C
InChI:   InChI=1/C10H14N3O4PS/c1-18(15,19)16-6-7-2-3-9(17-7)13-5-4-8(11)12-10(13)14/h2-5,7,9H,6H2,1H3,(H,15,19)(H2,11,12,14)/t7-,9+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=6.05842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.279 g/mol  logS: -2.11479  SlogP: 0.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767324  Sterimol/B1: 3.46525  Sterimol/B2: 3.74299  Sterimol/B3: 4.2852
  Sterimol/B4: 4.7737  Sterimol/L: 15.4407 
 
 Surface and Volume Properties
  Accessible surface: 511.874  Positive charged surface: 292.105  Negative charged surface: 219.769  Volume: 252.125
  Hydrophobic surface: 211.808  Hydrophilic surface: 300.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.