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PUBCHEM-ZINC01850964

 MMsINC code: MMs02825695
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.7017 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: 0.133535  Sterimol/B1: 2.49202  Sterimol/B2: 2.82109  Sterimol/B3: 2.93757
  Sterimol/B4: 4.26201  Sterimol/L: 9.40929 
 
 Surface and Volume Properties
  Accessible surface: 281.404  Positive charged surface: 231.622  Negative charged surface: 49.7822  Volume: 104.625
  Hydrophobic surface: 140.135  Hydrophilic surface: 141.269
 
 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


MMs02825696
PUBCHEM-ZINC01850964