MMsINC Database Search


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MMsINC code: MMs00576336

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C/1N(N=C(C)\C\1=C\c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C19H17N3O2/c1-13-18(12-15-8-10-16(11-9-15)20-14(2)23)19(24)22(21-13)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,20,23)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.349 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.66798	SlogP: 3.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0191252	Sterimol/B1: 1.97775	Sterimol/B2: 2.57361	Sterimol/B3: 3.1277
Sterimol/B4: 9.65353	Sterimol/L: 17.815

Surface and Volume Properties
Accessible surface: 581.12	Positive charged surface: 345.913	Negative charged surface: 235.207	Volume: 311
Hydrophobic surface: 496.794	Hydrophilic surface: 84.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.