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NCID-ZINC01683304

 MMsINC code: MMs02316915
Type: Neutral
Formula: C4H12N2
SMILES:   NC(CCN)C
InChI:   InChI=1/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.25966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.49776  SlogP: -0.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131955  Sterimol/B1: 2.39646  Sterimol/B2: 2.63381  Sterimol/B3: 2.88976
  Sterimol/B4: 4.11887  Sterimol/L: 9.46416 
 
 Surface and Volume Properties
  Accessible surface: 281.06  Positive charged surface: 229.625  Negative charged surface: 51.4355  Volume: 105.75
  Hydrophobic surface: 139.71  Hydrophilic surface: 141.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02316916
NCID-ZINC01683304