MMsINC Database Search


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MMsINC code: MMs02687505

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C(Nc1cccnc1)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.518 kcal/mol

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

Topological Properties
Globularity: 0.0138808	Sterimol/B1: 2.4823	Sterimol/B2: 2.93827	Sterimol/B3: 3.37841
Sterimol/B4: 7.44752	Sterimol/L: 18.3265

Surface and Volume Properties
Accessible surface: 578.126	Positive charged surface: 341.278	Negative charged surface: 236.848	Volume: 303.75
Hydrophobic surface: 487.132	Hydrophilic surface: 90.994

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.