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BACHEM-ZINC01603249

 MMsINC code: MMs00482406
Type: Neutral
Formula: C3H8N2O
SMILES:   O=C(N)C(N)C
InChI:   InChI=1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.11 g/mol  logS: 0.11233  SlogP: -1.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184554  Sterimol/B1: 2.20678  Sterimol/B2: 2.54918  Sterimol/B3: 3.32235
  Sterimol/B4: 4.7217  Sterimol/L: 7.86062 
 
 Surface and Volume Properties
  Accessible surface: 247.492  Positive charged surface: 172.635  Negative charged surface: 74.8572  Volume: 88.375
  Hydrophobic surface: 67.2733  Hydrophilic surface: 180.2187
 
 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


MMs00482407
BACHEM-ZINC01603249