MMsINC Database Search


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MMsINC code: MMs02350720

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2)cccc3)C)C

InChI:

InChI=1/C17H14N2/c1-11-13-7-8-18-10-12(13)9-15-14-5-3-4-6-16(14)19(2)17(11)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3054 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.19568	SlogP: 4.54732	Reactive groups: 0

Topological Properties
Globularity: 0.0107254	Sterimol/B1: 2.12588	Sterimol/B2: 2.29835	Sterimol/B3: 2.50324
Sterimol/B4: 7.29503	Sterimol/L: 14.2382

Surface and Volume Properties
Accessible surface: 453.959	Positive charged surface: 274.258	Negative charged surface: 156.197	Volume: 249
Hydrophobic surface: 437.773	Hydrophilic surface: 16.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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.