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PUBCHEM-ZINC05498601

 MMsINC code: MMs03287517
Type: Neutral
Formula: C11H13N5O3
SMILES:   O1\C(=C\C)\C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H13N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,12,13,14)/b5-2+/t7-,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -1.62217  SlogP: -0.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908887  Sterimol/B1: 2.60177  Sterimol/B2: 2.89048  Sterimol/B3: 3.88792
  Sterimol/B4: 5.81624  Sterimol/L: 12.7875 
 
 Surface and Volume Properties
  Accessible surface: 443.868  Positive charged surface: 319.736  Negative charged surface: 124.132  Volume: 228.25
  Hydrophobic surface: 185.665  Hydrophilic surface: 258.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03287518
PUBCHEM-ZINC05498601