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ENAMINE-ZINC03214096

 MMsINC code: MMs01308715
Type: Neutral
Formula: C6H12N2O3P+
SMILES:   P(O)(=O)(C)c1[nH+]ccn1COC
InChI:   InChI=1/C6H11N2O3P/c1-11-5-8-4-3-7-6(8)12(2,9)10/h3-4H,5H2,1-2H3,(H,9,10)/p+1

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Potential Energy
Epot(MMFF94)=23.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.147 g/mol  logS: 0.24078  SlogP: -1.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124885  Sterimol/B1: 3.12131  Sterimol/B2: 3.14272  Sterimol/B3: 3.41805
  Sterimol/B4: 6.18484  Sterimol/L: 11.1772 
 
 Surface and Volume Properties
  Accessible surface: 383.381  Positive charged surface: 312.628  Negative charged surface: 70.7535  Volume: 169.5
  Hydrophobic surface: 199.894  Hydrophilic surface: 183.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01308716
ENAMINE-ZINC03214096