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NCID-ZINC05460845

 MMsINC code: MMs02463812
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7796 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: 0.119568  Sterimol/B1: 2.26186  Sterimol/B2: 2.36115  Sterimol/B3: 4.82258
  Sterimol/B4: 7.00825  Sterimol/L: 12.4443 
 
 Surface and Volume Properties
  Accessible surface: 457.143  Positive charged surface: 327.572  Negative charged surface: 129.571  Volume: 230
  Hydrophobic surface: 185.469  Hydrophilic surface: 271.674
 
 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


MMs02463813
NCID-ZINC05460845