MMsINC Database Search


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MMsINC code: MMs03258122

Type: Neutral
Formula: C₂₀H₁₃N₃O₂

SMILES:

O=C1N(C(=O)c2c3c1cccc3ccc2)c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C20H13N3O2/c1-11-21-16-9-8-13(10-17(16)22-11)23-19(24)14-6-2-4-12-5-3-7-15(18(12)14)20(23)25/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4825 kcal/mol

Physical Properties
Molecular Weight: 327.343 g/mol	logS: -6.04846	SlogP: 3.82512	Reactive groups: 0

Topological Properties
Globularity: 0.0643461	Sterimol/B1: 2.5616	Sterimol/B2: 4.83781	Sterimol/B3: 4.84225
Sterimol/B4: 5.43853	Sterimol/L: 16.7891

Surface and Volume Properties
Accessible surface: 551.141	Positive charged surface: 302.39	Negative charged surface: 239.257	Volume: 301.625
Hydrophobic surface: 440.743	Hydrophilic surface: 110.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.