MMsINC Database Search


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MMsINC code: MMs01011330

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccccc1)n[nH]c2-c1ccc(cc1)C

InChI:

InChI=1/C20H15N3O2/c1-12-7-9-14(10-8-12)18-17-15(20(24)25)11-16(21-19(17)23-22-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.594 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.8802	SlogP: 4.29852	Reactive groups: 0

Topological Properties
Globularity: 0.0210569	Sterimol/B1: 2.84387	Sterimol/B2: 3.19382	Sterimol/B3: 3.80902
Sterimol/B4: 5.97605	Sterimol/L: 18.0465

Surface and Volume Properties
Accessible surface: 557.286	Positive charged surface: 311.547	Negative charged surface: 235.509	Volume: 312
Hydrophobic surface: 398.193	Hydrophilic surface: 159.093

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01011331
CHEMDIV-ZINC06748942