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NCID-ZINC04748470

 MMsINC code: MMs02400386
Type: Neutral
Formula: C4H9N3O
SMILES:   OC(C(N=[N+]=[N-])C)C
InChI:   InChI=1/C4H9N3O/c1-3(4(2)8)6-7-5/h3-4,8H,1-2H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.136 g/mol  logS: -0.20854  SlogP: 1.066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210266  Sterimol/B1: 2.27045  Sterimol/B2: 2.69817  Sterimol/B3: 3.0943
  Sterimol/B4: 5.22931  Sterimol/L: 9.15969 
 
 Surface and Volume Properties
  Accessible surface: 295.379  Positive charged surface: 173.655  Negative charged surface: 121.725  Volume: 111.25
  Hydrophobic surface: 132.014  Hydrophilic surface: 163.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.