MMsINC Database Search


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MMsINC code: MMs01073124

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C(Nc1ccccc1)c1ccccc1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.521 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.06672	SlogP: 3.5862	Reactive groups: 0

Topological Properties
Globularity: 0.0191501	Sterimol/B1: 2.58723	Sterimol/B2: 2.82349	Sterimol/B3: 2.95691
Sterimol/B4: 9.55424	Sterimol/L: 15.6928

Surface and Volume Properties
Accessible surface: 562.291	Positive charged surface: 335.796	Negative charged surface: 226.495	Volume: 302
Hydrophobic surface: 488.319	Hydrophilic surface: 73.972

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.