MMsINC Database Search


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MMsINC code: MMs00103084

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(Nc2nc(c3c(n2)cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C21H15N3O2/c25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14/h1-13H,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.19 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -6.72106	SlogP: 4.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0257899	Sterimol/B1: 2.75993	Sterimol/B2: 3.02443	Sterimol/B3: 3.08199
Sterimol/B4: 7.99629	Sterimol/L: 18.3384

Surface and Volume Properties
Accessible surface: 590.321	Positive charged surface: 322.448	Negative charged surface: 259.95	Volume: 320.875
Hydrophobic surface: 441.406	Hydrophilic surface: 148.915

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00103085
ASINEX-ZINC00266144