MMsINC Database Search


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MMsINC code: MMs03384040

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(c(ccc2)C)c(N)c2c1cccc2

InChI:

InChI=1/C14H12N2/c1-9-5-4-8-12-13(9)14(15)10-6-2-3-7-11(10)16-12/h2-8H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.969 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -4.0149	SlogP: 3.27862	Reactive groups: 0

Topological Properties
Globularity: 0.0109201	Sterimol/B1: 2.1097	Sterimol/B2: 2.33817	Sterimol/B3: 2.50412
Sterimol/B4: 6.75337	Sterimol/L: 12.3013

Surface and Volume Properties
Accessible surface: 407.628	Positive charged surface: 234.609	Negative charged surface: 161.641	Volume: 207.625
Hydrophobic surface: 346.655	Hydrophilic surface: 60.973

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.