MMsINC Database Search


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MMsINC code: MMs03231451

Type: Neutral
Formula: C₂₀H₁₄N₄

SMILES:

n1n(nc2c1cccc2)C(n1c2c(c3c1cccc3)cccc2)=C

InChI:

InChI=1/C20H14N4/c1-14(24-21-17-10-4-5-11-18(17)22-24)23-19-12-6-2-8-15(19)16-9-3-7-13-20(16)23/h2-13H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.267 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -5.49334	SlogP: 4.33299	Reactive groups: 0

Topological Properties
Globularity: 0.18576	Sterimol/B1: 2.097	Sterimol/B2: 5.95245	Sterimol/B3: 5.9813
Sterimol/B4: 7.20623	Sterimol/L: 14.2153

Surface and Volume Properties
Accessible surface: 556.501	Positive charged surface: 282.905	Negative charged surface: 261.384	Volume: 302.75
Hydrophobic surface: 492.957	Hydrophilic surface: 63.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.