MMsINC Database Search


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MMsINC code: MMs02709997

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)=89.1081 kcal/mol

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

Topological Properties
Globularity: 0.26498	Sterimol/B1: 3.95879	Sterimol/B2: 4.36409	Sterimol/B3: 5.07352
Sterimol/B4: 7.27848	Sterimol/L: 12.378

Surface and Volume Properties
Accessible surface: 526.028	Positive charged surface: 303.432	Negative charged surface: 219.549	Volume: 303.25
Hydrophobic surface: 372.947	Hydrophilic surface: 153.081

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.