MMsINC Database Search


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MMsINC code: MMs02631930

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)n2c3c(nc2)cccc3)c1C

InChI:

InChI=1/C18H13N3O2/c1-12-16(17(20-23-12)13-7-3-2-4-8-13)18(22)21-11-19-14-9-5-6-10-15(14)21/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1677 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.20872	SlogP: 3.68822	Reactive groups: 0

Topological Properties
Globularity: 0.166801	Sterimol/B1: 2.33572	Sterimol/B2: 3.40592	Sterimol/B3: 4.2204
Sterimol/B4: 9.53424	Sterimol/L: 13.4189

Surface and Volume Properties
Accessible surface: 526.069	Positive charged surface: 264.728	Negative charged surface: 261.341	Volume: 285.875
Hydrophobic surface: 453.626	Hydrophilic surface: 72.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.