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PUBCHEM-ZINC04760112

 MMsINC code: MMs03166937
Type: Neutral
Formula: C8H17N3O2
SMILES:   O=C(N)C(NC(=O)CN)CC(C)C
InChI:   InChI=1/C8H17N3O2/c1-5(2)3-6(8(10)13)11-7(12)4-9/h5-6H,3-4,9H2,1-2H3,(H2,10,13)(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -1.29245  SlogP: -1.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154512  Sterimol/B1: 1.97406  Sterimol/B2: 2.98035  Sterimol/B3: 4.77042
  Sterimol/B4: 6.54328  Sterimol/L: 11.7733 
 
 Surface and Volume Properties
  Accessible surface: 413.573  Positive charged surface: 296.949  Negative charged surface: 116.624  Volume: 188.5
  Hydrophobic surface: 174.849  Hydrophilic surface: 238.724
 
 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


MMs03166938
PUBCHEM-ZINC04760112