MMsINC Database Search


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MMsINC code: MMs00173643

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

o1cccc1-c1[nH]c2c(n1)cc(NC(=O)c1ccccc1)cc2

InChI:

InChI=1/C18H13N3O2/c22-18(12-5-2-1-3-6-12)19-13-8-9-14-15(11-13)21-17(20-14)16-7-4-10-23-16/h1-11H,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9826 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -6.02768	SlogP: 4.0752	Reactive groups: 0

Topological Properties
Globularity: 0.00981452	Sterimol/B1: 2.52833	Sterimol/B2: 2.89816	Sterimol/B3: 3.37021
Sterimol/B4: 6.01084	Sterimol/L: 19.1032

Surface and Volume Properties
Accessible surface: 551.802	Positive charged surface: 293.508	Negative charged surface: 258.294	Volume: 284.875
Hydrophobic surface: 464.311	Hydrophilic surface: 87.491

Pharmacophoric Properties
Hydrogen bond donors: 3	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.