MMsINC Database Search


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MMsINC code: MMs01228202

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O2/c1-12(22)20-14-6-8-15(9-7-14)21-18(23)10-13-11-19-17-5-3-2-4-16(13)17/h2-9,11,19H,10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8546 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.91569	SlogP: 3.30747	Reactive groups: 0

Topological Properties
Globularity: 0.080003	Sterimol/B1: 3.35162	Sterimol/B2: 3.37506	Sterimol/B3: 4.36549
Sterimol/B4: 5.92326	Sterimol/L: 17.2257

Surface and Volume Properties
Accessible surface: 570.205	Positive charged surface: 347.338	Negative charged surface: 219.396	Volume: 295.75
Hydrophobic surface: 437.596	Hydrophilic surface: 132.609

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.