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NCID-ZINC01728331

MMsINC code: MMs02351729

Type: Neutral
Formula: C4H10N2
SMILES:   NCCN1CC1
InChI:   InChI=1/C4H10N2/c5-1-2-6-3-4-6/h1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.138 g/mol  logS: 0.67137  SlogP: -0.7393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118447  Sterimol/B1: 2.29823  Sterimol/B2: 2.66104  Sterimol/B3: 3.05151
  Sterimol/B4: 3.69338  Sterimol/L: 9.16626 
 
 Surface and Volume Properties
  Accessible surface: 275.904  Positive charged surface: 207.705  Negative charged surface: 68.1995  Volume: 102.5
  Hydrophobic surface: 199.598  Hydrophilic surface: 76.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02351730
NCID-ZINC01728331


MMs02351731
NCID-ZINC01728331