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PUBCHEM-ZINC03600044

 MMsINC code: MMs03018700
Type: Neutral
Formula: C11H15N5O3
SMILES:   O(C)C1CC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C11H15N5O3/c1-19-6-2-5(8(17)9(6)18)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.48626  SlogP: -0.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10426  Sterimol/B1: 2.58512  Sterimol/B2: 2.68362  Sterimol/B3: 4.36148
  Sterimol/B4: 4.87913  Sterimol/L: 14.6276 
 
 Surface and Volume Properties
  Accessible surface: 464.586  Positive charged surface: 367.916  Negative charged surface: 96.6696  Volume: 234.375
  Hydrophobic surface: 219.391  Hydrophilic surface: 245.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03018701
PUBCHEM-ZINC03600044