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IBS-ZINC02114911

 MMsINC code: MMs01788489
Type: Neutral
Formula: C12H21N3O
SMILES:   O=C(NCCCn1ccnc1)C(CCC)C
InChI:   InChI=1/C12H21N3O/c1-3-5-11(2)12(16)14-6-4-8-15-9-7-13-10-15/h7,9-11H,3-6,8H2,1-2H3,(H,14,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=11.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.32 g/mol  logS: -1.69879  SlogP: 2.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398582  Sterimol/B1: 3.0159  Sterimol/B2: 3.05389  Sterimol/B3: 3.33587
  Sterimol/B4: 4.12947  Sterimol/L: 17.4372 
 
 Surface and Volume Properties
  Accessible surface: 502.44  Positive charged surface: 388.895  Negative charged surface: 113.545  Volume: 242.25
  Hydrophobic surface: 383.953  Hydrophilic surface: 118.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.