MMsINC Database Search


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MMsINC code: MMs00993435

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3C)C(=O)C=2C=C1C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H14N4O2/c1-12-5-7-15(8-6-12)24-18-16(10-14(11-21)19(24)25)20(26)23-9-3-4-13(2)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)=95.8643 kcal/mol

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

Topological Properties
Globularity: 0.0698149	Sterimol/B1: 3.62247	Sterimol/B2: 3.62415	Sterimol/B3: 4.17735
Sterimol/B4: 9.80359	Sterimol/L: 14.0914

Surface and Volume Properties
Accessible surface: 568.024	Positive charged surface: 312.289	Negative charged surface: 255.735	Volume: 320.625
Hydrophobic surface: 410.394	Hydrophilic surface: 157.63

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.