MMsINC Database Search


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MMsINC code: MMs02709996

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1(c2c(cccc2)c(\C=C(/C#N)\c2ccc(cc2)C#N)c1C)C

InChI:

InChI=1/C20H15N3/c1-14-19(18-5-3-4-6-20(18)23(14)2)11-17(13-22)16-9-7-15(12-21)8-10-16/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8234 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -4.86735	SlogP: 4.78179	Reactive groups: 0

Topological Properties
Globularity: 0.0644193	Sterimol/B1: 2.07129	Sterimol/B2: 3.19806	Sterimol/B3: 4.44967
Sterimol/B4: 8.56163	Sterimol/L: 16.6067

Surface and Volume Properties
Accessible surface: 553.993	Positive charged surface: 306.74	Negative charged surface: 244.206	Volume: 304.75
Hydrophobic surface: 421.619	Hydrophilic surface: 132.374

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.