MMsINC Database Search


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MMsINC code: MMs00127400

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1(c2c(cccc2)c(C#N)c1CNc1ccccc1)C

InChI:

InChI=1/C17H15N3/c1-20-16-10-6-5-9-14(16)15(11-18)17(20)12-19-13-7-3-2-4-8-13/h2-10,19H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4088 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -3.637	SlogP: 4.28768	Reactive groups: 0

Topological Properties
Globularity: 0.0774073	Sterimol/B1: 2.12511	Sterimol/B2: 3.04925	Sterimol/B3: 4.27712
Sterimol/B4: 7.96602	Sterimol/L: 15.8299

Surface and Volume Properties
Accessible surface: 512.691	Positive charged surface: 291.77	Negative charged surface: 215.36	Volume: 267.5
Hydrophobic surface: 427.389	Hydrophilic surface: 85.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.