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ACROSORGANICS-ZINC01532804

MMsINC code: MMs00009091

Type: Neutral
Formula: C3H10N2
SMILES:   NCCCN
InChI:   InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-6.45503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.127 g/mol  logS: 0.82497  SlogP: -0.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10291  Sterimol/B1: 2.11439  Sterimol/B2: 2.46881  Sterimol/B3: 2.46884
  Sterimol/B4: 2.99846  Sterimol/L: 9.16982 
 
 Surface and Volume Properties
  Accessible surface: 257.546  Positive charged surface: 223.995  Negative charged surface: 33.5508  Volume: 90.5
  Hydrophobic surface: 122.997  Hydrophilic surface: 134.549
 
 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


MMs00009092
ACROSORGANICS-ZINC01532804