MMsINC Database Search


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MMsINC code: MMs01037026

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3)C(=O)C=2C=C1C#N)c1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.569 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.10519	SlogP: 2.63582	Reactive groups: 0

Topological Properties
Globularity: 0.238701	Sterimol/B1: 2.24191	Sterimol/B2: 4.81217	Sterimol/B3: 7.25907
Sterimol/B4: 7.78665	Sterimol/L: 13.1611

Surface and Volume Properties
Accessible surface: 553.426	Positive charged surface: 282.286	Negative charged surface: 271.14	Volume: 318.5
Hydrophobic surface: 413.352	Hydrophilic surface: 140.074

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.