MMsINC Database Search


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MMsINC code: MMs02413651

Type: Neutral
Formula: C₂₀H₁₄N₄

SMILES:

n1c2c(ccc1\C=N\N=C/c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H14N4/c1-3-7-19-15(5-1)9-11-17(23-19)13-21-22-14-18-12-10-16-6-2-4-8-20(16)24-18/h1-14H/b21-13-,22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.922 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -4.97582	SlogP: 4.236	Reactive groups: 0

Topological Properties
Globularity: 0.0183019	Sterimol/B1: 2.38156	Sterimol/B2: 3.17654	Sterimol/B3: 3.58659
Sterimol/B4: 7.63125	Sterimol/L: 14.543

Surface and Volume Properties
Accessible surface: 531.333	Positive charged surface: 307.711	Negative charged surface: 213.417	Volume: 307.375
Hydrophobic surface: 435.502	Hydrophilic surface: 95.831

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.