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PUBCHEM-ZINC01588041

 MMsINC code: MMs02815466
Type: Neutral
Formula: C11H18N6O2
SMILES:   OC(CN(CCO)C)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H18N6O2/c1-16(2-3-18)4-8(19)5-17-7-15-9-10(12)13-6-14-11(9)17/h6-8,18-19H,2-5H2,1H3,(H2,12,13,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -0.8909  SlogP: -1.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086448  Sterimol/B1: 3.22342  Sterimol/B2: 3.48463  Sterimol/B3: 3.67925
  Sterimol/B4: 5.26364  Sterimol/L: 14.6794 
 
 Surface and Volume Properties
  Accessible surface: 498.909  Positive charged surface: 428.909  Negative charged surface: 70.0001  Volume: 252.125
  Hydrophobic surface: 269.282  Hydrophilic surface: 229.627
 
 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


MMs02815467
PUBCHEM-ZINC01588041