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NCID-ZINC01665630

 MMsINC code: MMs02301769
Type: Neutral
Formula: C5H13N3O
SMILES:   O=C(NN)C(N)C(C)C
InChI:   InChI=1/C5H13N3O/c1-3(2)4(6)5(9)8-7/h3-4H,6-7H2,1-2H3,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.179 g/mol  logS: -0.27114  SlogP: -1.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122989  Sterimol/B1: 2.21097  Sterimol/B2: 2.75381  Sterimol/B3: 3.09496
  Sterimol/B4: 5.78311  Sterimol/L: 9.93487 
 
 Surface and Volume Properties
  Accessible surface: 319.038  Positive charged surface: 228.915  Negative charged surface: 90.1233  Volume: 134.25
  Hydrophobic surface: 113.428  Hydrophilic surface: 205.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02301770
NCID-ZINC01665630