MMsINC Database Search


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MMsINC code: MMs01870808

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(cccc2)c(NC)c2c1cccc2

InChI:

InChI=1/C14H12N2/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.031 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.61656	SlogP: 3.4297	Reactive groups: 0

Topological Properties
Globularity: 0.0384157	Sterimol/B1: 2.14716	Sterimol/B2: 2.55383	Sterimol/B3: 3.21098
Sterimol/B4: 7.56728	Sterimol/L: 12.0984

Surface and Volume Properties
Accessible surface: 406.986	Positive charged surface: 253.73	Negative charged surface: 145.259	Volume: 211.375
Hydrophobic surface: 362.401	Hydrophilic surface: 44.585

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.