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ASINEX-ZINC04802747

 MMsINC code: MMs00371591
Type: Neutral
Formula: C13H26N6O3
SMILES:   O=C1N(C)C(NC(=O)NC(C)C)C(NC(=O)NC(C)C)N1C
InChI:   InChI=1/C13H26N6O3/c1-7(2)14-11(20)16-9-10(17-12(21)15-8(3)4)19(6)13(22)18(9)5/h7-10H,1-6H3,(H2,14,16,20)(H2,15,17,21)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-54.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.39 g/mol  logS: -0.63907  SlogP: 0.051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822413  Sterimol/B1: 2.1836  Sterimol/B2: 2.37391  Sterimol/B3: 4.50128
  Sterimol/B4: 9.18986  Sterimol/L: 15.5728 
 
 Surface and Volume Properties
  Accessible surface: 607.605  Positive charged surface: 465.627  Negative charged surface: 141.978  Volume: 310.75
  Hydrophobic surface: 379.492  Hydrophilic surface: 228.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.