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IBS-ZINC00069357

 MMsINC code: MMs01729277
Type: Neutral
Formula: C13H13N5O2
SMILES:   O(C)c1nc(nc2c1cc(cc2)C)Nc1[nH]c(O)cn1
InChI:   InChI=1/C13H13N5O2/c1-7-3-4-9-8(5-7)11(20-2)17-13(15-9)18-12-14-6-10(19)16-12/h3-6,19H,1-2H3,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -4.34731  SlogP: 2.11912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00913345  Sterimol/B1: 2.47819  Sterimol/B2: 2.51267  Sterimol/B3: 4.37959
  Sterimol/B4: 5.43242  Sterimol/L: 15.3193 
 
 Surface and Volume Properties
  Accessible surface: 486.631  Positive charged surface: 333.305  Negative charged surface: 148.016  Volume: 246.125
  Hydrophobic surface: 328.869  Hydrophilic surface: 157.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.