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PUBCHEM-ZINC01588046

 MMsINC code: MMs02815476
Type: Neutral
Formula: C11H18N6O2
SMILES:   OC(CN(CCO)C)Cn1c2c(nc1)ncnc2N
InChI:   InChI=1/C11H18N6O2/c1-16(2-3-18)4-8(19)5-17-7-15-11-9(17)10(12)13-6-14-11/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)=41.8525 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: 0.118202  Sterimol/B1: 2.92363  Sterimol/B2: 3.65051  Sterimol/B3: 4.10087
  Sterimol/B4: 5.05884  Sterimol/L: 13.7342 
 
 Surface and Volume Properties
  Accessible surface: 478.947  Positive charged surface: 394.089  Negative charged surface: 84.8583  Volume: 247.875
  Hydrophobic surface: 255.686  Hydrophilic surface: 223.261
 
 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


MMs02815477
PUBCHEM-ZINC01588046