MMsINC Database Search


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MMsINC code: MMs02759995

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1cc2c(cc1)c(-n1c(ccc1C)C)ccc2

InChI:

InChI=1/C15H14N2/c1-11-6-7-12(2)17(11)15-5-3-4-13-10-16-9-8-14(13)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.367 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -2.79249	SlogP: 3.64234	Reactive groups: 0

Topological Properties
Globularity: 0.410797	Sterimol/B1: 2.15201	Sterimol/B2: 4.54074	Sterimol/B3: 5.48029
Sterimol/B4: 7.19789	Sterimol/L: 11.5701

Surface and Volume Properties
Accessible surface: 434.814	Positive charged surface: 286.331	Negative charged surface: 143.408	Volume: 231.375
Hydrophobic surface: 414.51	Hydrophilic surface: 20.304

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.