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PUBCHEM-ZINC04762131

 MMsINC code: MMs03167608
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)N)C(N)C
InChI:   InChI=1/C9H19N3O2/c1-4-5(2)7(8(11)13)12-9(14)6(3)10/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -1.30621  SlogP: -0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16061  Sterimol/B1: 2.36054  Sterimol/B2: 2.49592  Sterimol/B3: 4.74353
  Sterimol/B4: 6.49268  Sterimol/L: 11.9153 
 
 Surface and Volume Properties
  Accessible surface: 425.94  Positive charged surface: 291.317  Negative charged surface: 134.623  Volume: 204.625
  Hydrophobic surface: 191.605  Hydrophilic surface: 234.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03167609
PUBCHEM-ZINC04762131