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ASINEX-ZINC01198032

 MMsINC code: MMs00230812
Type: Neutral
Formula: C13H21N7O2
SMILES:   OC(Cn1c-2nc(nc-2c(nc1)N)N1CCN(CC1)C)CO
InChI:   InChI=1/C13H21N7O2/c1-18-2-4-19(5-3-18)13-16-10-11(14)15-8-20(12(10)17-13)6-9(22)7-21/h8-9,21-22H,2-7,14H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.358 g/mol  logS: -1.56889  SlogP: -1.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575772  Sterimol/B1: 2.52248  Sterimol/B2: 4.03284  Sterimol/B3: 4.2743
  Sterimol/B4: 8.01604  Sterimol/L: 14.6078 
 
 Surface and Volume Properties
  Accessible surface: 545.748  Positive charged surface: 457.621  Negative charged surface: 88.1264  Volume: 285.25
  Hydrophobic surface: 349.392  Hydrophilic surface: 196.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00230813
ASINEX-ZINC01198032