MMsINC Database Search


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MMsINC code: MMs01037032

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=C(C=C3)C)C(=O)C=2C=C1C#N)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3754 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -4.96167	SlogP: 2.7175	Reactive groups: 0

Topological Properties
Globularity: 0.110594	Sterimol/B1: 4.16223	Sterimol/B2: 4.26325	Sterimol/B3: 4.40919
Sterimol/B4: 8.1959	Sterimol/L: 13.7885

Surface and Volume Properties
Accessible surface: 565.03	Positive charged surface: 296.957	Negative charged surface: 268.072	Volume: 316.625
Hydrophobic surface: 415.884	Hydrophilic surface: 149.146

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.