MMsINC Database Search


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MMsINC code: MMs00171760

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O2/c23-19(17-6-3-11-24-17)20-14-9-7-13(8-10-14)12-18-21-15-4-1-2-5-16(15)22-18/h1-11H,12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2146 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.16089	SlogP: 3.99897	Reactive groups: 0

Topological Properties
Globularity: 0.0744518	Sterimol/B1: 2.53632	Sterimol/B2: 3.37617	Sterimol/B3: 4.19631
Sterimol/B4: 6.7747	Sterimol/L: 17.9763

Surface and Volume Properties
Accessible surface: 586.227	Positive charged surface: 335.359	Negative charged surface: 250.869	Volume: 301
Hydrophobic surface: 493.425	Hydrophilic surface: 92.802

Pharmacophoric Properties
Hydrogen bond donors: 3	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.