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NCID-ZINC05372932

 MMsINC code: MMs02456582
Type: Neutral
Formula: C5H13N3O
SMILES:   O\N=C(/N(CC)CC)\N
InChI:   InChI=1/C5H13N3O/c1-3-8(4-2)5(6)7-9/h9H,3-4H2,1-2H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.51832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.179 g/mol  logS: -0.07397  SlogP: 0.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208707  Sterimol/B1: 2.30429  Sterimol/B2: 3.26177  Sterimol/B3: 3.41181
  Sterimol/B4: 5.63312  Sterimol/L: 10.0254 
 
 Surface and Volume Properties
  Accessible surface: 329.776  Positive charged surface: 244.374  Negative charged surface: 85.4027  Volume: 139.75
  Hydrophobic surface: 149.394  Hydrophilic surface: 180.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.