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ASINEX-ZINC03899599

 MMsINC code: MMs00292812
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=C1NC(CC1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C11H16N4O2/c16-10-3-2-9(14-10)11(17)13-4-1-6-15-7-5-12-8-15/h5,7-9H,1-4,6H2,(H,13,17)(H,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -0.66255  SlogP: -0.0656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580435  Sterimol/B1: 2.4351  Sterimol/B2: 3.52943  Sterimol/B3: 3.54671
  Sterimol/B4: 4.20972  Sterimol/L: 16.2682 
 
 Surface and Volume Properties
  Accessible surface: 482.876  Positive charged surface: 359.578  Negative charged surface: 123.298  Volume: 228
  Hydrophobic surface: 321.582  Hydrophilic surface: 161.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.