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NCID-ZINC05608098

 MMsINC code: MMs02480260
Type: Neutral
Formula: C5H11N3O
SMILES:   O=NN1CCN(CC1)C
InChI:   InChI=1/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: 0.16244  SlogP: -0.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15731  Sterimol/B1: 2.7738  Sterimol/B2: 3.00041  Sterimol/B3: 3.38936
  Sterimol/B4: 4.00341  Sterimol/L: 9.77296 
 
 Surface and Volume Properties
  Accessible surface: 304.323  Positive charged surface: 236.167  Negative charged surface: 68.1554  Volume: 128.125
  Hydrophobic surface: 300.904  Hydrophilic surface: 3.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02480261
NCID-ZINC05608098