MMsINC Database Search


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MMsINC code: MMs02814423

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2n(cc(c2c(cc1C)C)C#N)-c1cc(ccc1)C

InChI:

InChI=1/C17H15N3/c1-11-5-4-6-15(7-11)20-10-14(9-18)16-12(2)8-13(3)19-17(16)20/h4-8,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1922 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.45629	SlogP: 3.82244	Reactive groups: 0

Topological Properties
Globularity: 0.0660037	Sterimol/B1: 2.46098	Sterimol/B2: 4.47409	Sterimol/B3: 5.56787
Sterimol/B4: 6.05756	Sterimol/L: 14.2065

Surface and Volume Properties
Accessible surface: 511.844	Positive charged surface: 292.569	Negative charged surface: 214.352	Volume: 271.125
Hydrophobic surface: 428.521	Hydrophilic surface: 83.323

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.