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NCID-ZINC01568634

 MMsINC code: MMs02229415
Type: Neutral
Formula: C6H13N2O3P
SMILES:   P(OCC)(OCC)(=O)C(N)C#N
InChI:   InChI=1/C6H13N2O3P/c1-3-10-12(9,11-4-2)6(8)5-7/h6H,3-4,8H2,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=38.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.155 g/mol  logS: -0.21526  SlogP: -0.009316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211504  Sterimol/B1: 4.06171  Sterimol/B2: 4.10955  Sterimol/B3: 4.26525
  Sterimol/B4: 5.94656  Sterimol/L: 10.5872 
 
 Surface and Volume Properties
  Accessible surface: 408.799  Positive charged surface: 267.941  Negative charged surface: 140.858  Volume: 176.875
  Hydrophobic surface: 201.633  Hydrophilic surface: 207.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.