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ASINEX-ZINC00067718

 MMsINC code: MMs00068389
Type: Neutral
Formula: C13H22N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)NCCN(C)C)C
InChI:   InChI=1/C13H22N6O2/c1-6-19-9-10(15-12(19)14-7-8-16(2)3)17(4)13(21)18(5)11(9)20/h6-8H2,1-5H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.76704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -1.31163  SlogP: 0.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414466  Sterimol/B1: 2.26417  Sterimol/B2: 2.57063  Sterimol/B3: 4.11375
  Sterimol/B4: 8.69388  Sterimol/L: 16.2891 
 
 Surface and Volume Properties
  Accessible surface: 551.918  Positive charged surface: 477.511  Negative charged surface: 74.4062  Volume: 284.625
  Hydrophobic surface: 427.581  Hydrophilic surface: 124.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00068390
ASINEX-ZINC00067718