MMsINC Database Search


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MMsINC code: MMs01037031

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=C(C=C3)C)C(=O)C=2C=C1C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H14N4O2/c1-12-3-6-15(7-4-12)24-18-16(9-14(10-21)19(24)25)20(26)23-11-13(2)5-8-17(23)22-18/h3-9,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8848 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.27512	SlogP: 2.7175	Reactive groups: 0

Topological Properties
Globularity: 0.0536348	Sterimol/B1: 2.28518	Sterimol/B2: 3.62267	Sterimol/B3: 3.62394
Sterimol/B4: 10.8215	Sterimol/L: 15.5627

Surface and Volume Properties
Accessible surface: 579.212	Positive charged surface: 319.565	Negative charged surface: 259.647	Volume: 319.625
Hydrophobic surface: 421.056	Hydrophilic surface: 158.156

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.