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ANALYTICONDISCOVERY-ZINC03838531

 MMsINC code: MMs00025971
Type: Neutral
Formula: C12H21N3O2
SMILES:   O=C1N2C(CC(N)CC2)C(=O)NC1CC(C)C
InChI:   InChI=1/C12H21N3O2/c1-7(2)5-9-12(17)15-4-3-8(13)6-10(15)11(16)14-9/h7-10H,3-6,13H2,1-2H3,(H,14,16)/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -1.78169  SlogP: -0.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121646  Sterimol/B1: 3.68678  Sterimol/B2: 3.84823  Sterimol/B3: 4.04376
  Sterimol/B4: 4.21155  Sterimol/L: 13.465 
 
 Surface and Volume Properties
  Accessible surface: 450.248  Positive charged surface: 323.786  Negative charged surface: 126.463  Volume: 235.5
  Hydrophobic surface: 253.494  Hydrophilic surface: 196.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00025972
ANALYTICONDISCOVERY-ZINC03838531