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IBS-ZINC02124459

 MMsINC code: MMs01791042
Type: Neutral
Formula: C13H21N7O2
SMILES:   OC(Cn1c2ncnc(N)c2nc1N1CCN(CC1)C)CO
InChI:   InChI=1/C13H21N7O2/c1-18-2-4-19(5-3-18)13-17-10-11(14)15-8-16-12(10)20(13)6-9(22)7-21/h8-9,21-22H,2-7H2,1H3,(H2,14,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.358 g/mol  logS: -1.56889  SlogP: -1.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104702  Sterimol/B1: 3.40578  Sterimol/B2: 3.49683  Sterimol/B3: 5.23153
  Sterimol/B4: 7.59708  Sterimol/L: 14.4208 
 
 Surface and Volume Properties
  Accessible surface: 541.778  Positive charged surface: 468.902  Negative charged surface: 72.8759  Volume: 283.75
  Hydrophobic surface: 295.055  Hydrophilic surface: 246.723
 
 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


MMs01791043
IBS-ZINC02124459