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PUBCHEM-ZINC05410701

 MMsINC code: MMs03260290
Type: Ionized
Formula: C4H12N3O2+
SMILES:   OC(NCN=O)CC[NH3+]
InChI:   InChI=1/C4H11N3O2/c5-2-1-4(8)6-3-7-9/h4,6,8H,1-3,5H2/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.159 g/mol  logS: 0.96267  SlogP: -1.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101812  Sterimol/B1: 2.25061  Sterimol/B2: 3.2988  Sterimol/B3: 3.32601
  Sterimol/B4: 3.53595  Sterimol/L: 11.3192 
 
 Surface and Volume Properties
  Accessible surface: 331.425  Positive charged surface: 236.379  Negative charged surface: 95.0458  Volume: 129.875
  Hydrophobic surface: 180.518  Hydrophilic surface: 150.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03260289
PUBCHEM-ZINC05410701