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IBS-ZINC04302277

 MMsINC code: MMs01883512
Type: Neutral
Formula: C14H13N3O2
SMILES:   O1CCN(CC1)c1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C14H13N3O2/c1-2-4-11-10(3-1)12-13(19-11)14(16-9-15-12)17-5-7-18-8-6-17/h1-4,9H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -4.0787  SlogP: 2.2126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327841  Sterimol/B1: 3.02607  Sterimol/B2: 3.16109  Sterimol/B3: 4.14231
  Sterimol/B4: 5.72983  Sterimol/L: 14.3571 
 
 Surface and Volume Properties
  Accessible surface: 464.952  Positive charged surface: 344.263  Negative charged surface: 114.845  Volume: 235.625
  Hydrophobic surface: 369.793  Hydrophilic surface: 95.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.