MMsINC Database Search


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MMsINC code: MMs03088294

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C(c1ccccc1)c1cc([nH]c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H15N3O2/c22-17(14-6-2-1-3-7-14)15-9-16(20-12-15)18(23)21-11-13-5-4-8-19-10-13/h1-10,12,20H,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0557 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -2.70972	SlogP: 2.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0294411	Sterimol/B1: 2.78117	Sterimol/B2: 3.54261	Sterimol/B3: 3.58411
Sterimol/B4: 6.27276	Sterimol/L: 18.0588

Surface and Volume Properties
Accessible surface: 568.861	Positive charged surface: 333.915	Negative charged surface: 234.945	Volume: 293
Hydrophobic surface: 417.843	Hydrophilic surface: 151.018

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.