MMsINC Database Search


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MMsINC code: MMs00993432

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3)C(=O)C=2C=C1C#N)c1cc(ccc1C)C

InChI:

InChI=1/C20H14N4O2/c1-12-6-7-13(2)16(9-12)24-18-15(10-14(11-21)19(24)25)20(26)23-8-4-3-5-17(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)=98.1518 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.41864	SlogP: 2.63582	Reactive groups: 0

Topological Properties
Globularity: 0.199555	Sterimol/B1: 2.35413	Sterimol/B2: 3.76362	Sterimol/B3: 6.87061
Sterimol/B4: 9.71172	Sterimol/L: 13.695

Surface and Volume Properties
Accessible surface: 567.999	Positive charged surface: 299.584	Negative charged surface: 268.415	Volume: 317.75
Hydrophobic surface: 418.162	Hydrophilic surface: 149.837

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.