MMsINC Database Search


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MMsINC code: MMs00544770

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1c2c(nc1C)cccc2-c1[nH]nc(c1)-c1ccccc1O

InChI:

InChI=1/C17H13N3O2/c1-10-18-13-7-4-6-12(17(13)22-10)15-9-14(19-20-15)11-5-2-3-8-16(11)21/h2-9,21H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7485 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.87163	SlogP: 3.89892	Reactive groups: 0

Topological Properties
Globularity: 0.0320462	Sterimol/B1: 2.2919	Sterimol/B2: 2.56041	Sterimol/B3: 3.801
Sterimol/B4: 8.07943	Sterimol/L: 16.0684

Surface and Volume Properties
Accessible surface: 531.898	Positive charged surface: 312.718	Negative charged surface: 219.179	Volume: 273.375
Hydrophobic surface: 392.532	Hydrophilic surface: 139.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.