MMsINC Database Search


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MMsINC code: MMs02771559

Type: Neutral
Formula: C₂₂H₁₃N₃O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C22H13N3O2/c26-21-16-5-1-2-6-17(16)22(27)25(21)15-11-9-14(10-12-15)20-13-23-18-7-3-4-8-19(18)24-20/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.208 kcal/mol

Physical Properties
Molecular Weight: 351.365 g/mol	logS: -5.45297	SlogP: 4.0974	Reactive groups: 0

Topological Properties
Globularity: 1.99574e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10491	Sterimol/B3: 3.7345
Sterimol/B4: 4.54945	Sterimol/L: 20.1151

Surface and Volume Properties
Accessible surface: 592.337	Positive charged surface: 307.336	Negative charged surface: 279.691	Volume: 323.5
Hydrophobic surface: 479.747	Hydrophilic surface: 112.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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.