MMsINC Database Search


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MMsINC code: MMs00081633

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C20H18N4O2/c1-11-7-8-12(2)15(9-11)24-10-16(25)17(18(24)21)19-22-14-6-4-3-5-13(14)20(26)23-19/h3-9H,10,21H2,1-2H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9248 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.35606	SlogP: 2.33644	Reactive groups: 1

Topological Properties
Globularity: 0.101142	Sterimol/B1: 2.19898	Sterimol/B2: 3.27179	Sterimol/B3: 6.58854
Sterimol/B4: 6.80587	Sterimol/L: 16.6709

Surface and Volume Properties
Accessible surface: 583.693	Positive charged surface: 349.055	Negative charged surface: 234.638	Volume: 324.5
Hydrophobic surface: 430.292	Hydrophilic surface: 153.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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.