MMsINC Database Search


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MMsINC code: MMs00019682

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(ccc3c2nccc3C)c(cc1)C

InChI:

InChI=1/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3683 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.5098	SlogP: 3.39984	Reactive groups: 0

Topological Properties
Globularity: 0.0130191	Sterimol/B1: 2.11211	Sterimol/B2: 2.33157	Sterimol/B3: 2.51299
Sterimol/B4: 6.11179	Sterimol/L: 12.0613

Surface and Volume Properties
Accessible surface: 410.557	Positive charged surface: 267.054	Negative charged surface: 132.601	Volume: 209.375
Hydrophobic surface: 372.82	Hydrophilic surface: 37.737

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.