MMsINC Database Search


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MMsINC code: MMs01970234

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H17N3O2/c23-18(21-13-11-14-6-2-1-3-7-14)19(24)22-17-10-4-9-16-15(17)8-5-12-20-16/h1-10,12H,11,13H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2661 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.17745	SlogP: 2.53217	Reactive groups: 0

Topological Properties
Globularity: 0.0261305	Sterimol/B1: 3.23289	Sterimol/B2: 3.70642	Sterimol/B3: 4.26811
Sterimol/B4: 5.75144	Sterimol/L: 19.1476

Surface and Volume Properties
Accessible surface: 594.228	Positive charged surface: 352.205	Negative charged surface: 237.186	Volume: 310.125
Hydrophobic surface: 480.368	Hydrophilic surface: 113.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.