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NCID-ZINC01558486

MMsINC code: MMs02221468

Type: Neutral
Formula: C3H8N2
SMILES:   NC1CC1N
InChI:   InChI=1/C3H8N2/c4-2-1-3(2)5/h2-3H,1,4-5H2/t2-,3+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.69238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.111 g/mol  logS: 0.67613  SlogP: -0.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32833  Sterimol/B1: 2.51911  Sterimol/B2: 2.56081  Sterimol/B3: 3.43695
  Sterimol/B4: 4.18991  Sterimol/L: 7.45859 
 
 Surface and Volume Properties
  Accessible surface: 242.255  Positive charged surface: 199.196  Negative charged surface: 43.0591  Volume: 82.625
  Hydrophobic surface: 99.858  Hydrophilic surface: 142.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221469
NCID-ZINC01558486