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PUBCHEM-ZINC05594674

 MMsINC code: MMs03317839
Type: Ionized
Formula: C11H17N6O2+
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)CC1C[NH3+]
InChI:   InChI=1/C11H16N6O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,18-19H,1-2,12H2,(H2,13,14,15)/p+1/t5-,6-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.297 g/mol  logS: -1.08692  SlogP: -1.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116151  Sterimol/B1: 2.63311  Sterimol/B2: 3.48215  Sterimol/B3: 3.83049
  Sterimol/B4: 5.65459  Sterimol/L: 13.3632 
 
 Surface and Volume Properties
  Accessible surface: 446.451  Positive charged surface: 370.266  Negative charged surface: 76.1848  Volume: 239.25
  Hydrophobic surface: 181.183  Hydrophilic surface: 265.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03317838
PUBCHEM-ZINC05594674