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NCID-ZINC01720910

 MMsINC code: MMs02345811
Type: Neutral
Formula: C4H13N2O3P
SMILES:   P(O)(O)(=O)C(N)CCCN
InChI:   InChI=1/C4H13N2O3P/c5-3-1-2-4(6)10(7,8)9/h4H,1-3,5-6H2,(H2,7,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.133 g/mol  logS: 1.41199  SlogP: -1.8824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111857  Sterimol/B1: 2.60985  Sterimol/B2: 3.69377  Sterimol/B3: 4.0302
  Sterimol/B4: 4.26725  Sterimol/L: 10.7641 
 
 Surface and Volume Properties
  Accessible surface: 349.96  Positive charged surface: 254.755  Negative charged surface: 95.2052  Volume: 146.375
  Hydrophobic surface: 107.633  Hydrophilic surface: 242.327
 
 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


MMs02345812
NCID-ZINC01720910