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NCID-ZINC01708444

 MMsINC code: MMs02336251
Type: Ionized
Formula: C7H14N3O4+
SMILES:   O(C(=O)CNC(=O)CNC(=O)C[NH3+])C
InChI:   InChI=1/C7H13N3O4/c1-14-7(13)4-10-6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,10,12)/p+1

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Potential Energy
Epot(MMFF94)=30.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.206 g/mol  logS: -0.01082  SlogP: -3.3663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156713  Sterimol/B1: 2.38684  Sterimol/B2: 2.38899  Sterimol/B3: 3.16941
  Sterimol/B4: 3.67797  Sterimol/L: 16.5898 
 
 Surface and Volume Properties
  Accessible surface: 441.514  Positive charged surface: 351.868  Negative charged surface: 89.646  Volume: 187.75
  Hydrophobic surface: 201.876  Hydrophilic surface: 239.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02336250
NCID-ZINC01708444