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ACROSORGANICS-ZINC04771099

 MMsINC code: MMs00018556
Type: Neutral
Formula: C3H10N2
SMILES:   NC(CN)C
InChI:   InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.85242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.127 g/mol  logS: 0.69953  SlogP: -0.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192887  Sterimol/B1: 2.56022  Sterimol/B2: 2.57404  Sterimol/B3: 3.11252
  Sterimol/B4: 4.08787  Sterimol/L: 8.20909 
 
 Surface and Volume Properties
  Accessible surface: 250.295  Positive charged surface: 204.077  Negative charged surface: 46.2181  Volume: 88.625
  Hydrophobic surface: 113.208  Hydrophilic surface: 137.087
 
 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


MMs00018558
ACROSORGANICS-ZINC04771099


MMs00018557
ACROSORGANICS-ZINC04771099