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PUBCHEM-ZINC05410705

 MMsINC code: MMs03260291
Type: Neutral
Formula: C3H11N2O3P
SMILES:   P(O)(O)(=O)C(N)CCN
InChI:   InChI=1/C3H11N2O3P/c4-2-1-3(5)9(6,7)8/h3H,1-2,4-5H2,(H2,6,7,8)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.106 g/mol  logS: 1.61376  SlogP: -2.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187541  Sterimol/B1: 3.00517  Sterimol/B2: 3.0651  Sterimol/B3: 3.62994
  Sterimol/B4: 5.17303  Sterimol/L: 9.68565 
 
 Surface and Volume Properties
  Accessible surface: 318.064  Positive charged surface: 224.675  Negative charged surface: 93.3896  Volume: 127.875
  Hydrophobic surface: 72.4256  Hydrophilic surface: 245.6384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03260292
PUBCHEM-ZINC05410705