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NCID-ZINC01578637

 MMsINC code: MMs02236620
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(N)C
InChI:   InChI=1/C9H19N3O2/c1-5(2)4-7(8(11)13)12-9(14)6(3)10/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=45.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -1.61966  SlogP: -0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169615  Sterimol/B1: 2.47085  Sterimol/B2: 2.53195  Sterimol/B3: 4.37239
  Sterimol/B4: 7.08184  Sterimol/L: 11.6038 
 
 Surface and Volume Properties
  Accessible surface: 425.35  Positive charged surface: 296.84  Negative charged surface: 128.51  Volume: 207.125
  Hydrophobic surface: 189.761  Hydrophilic surface: 235.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02236621
NCID-ZINC01578637