MMsINC Database Search


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MMsINC code: MMs03383798

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(ccc(c2)C)c(N)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5303 kcal/mol

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

Topological Properties
Globularity: 0.00594634	Sterimol/B1: 2.10301	Sterimol/B2: 2.51212	Sterimol/B3: 3.60873
Sterimol/B4: 5.45435	Sterimol/L: 13.3466

Surface and Volume Properties
Accessible surface: 416.496	Positive charged surface: 234.569	Negative charged surface: 171.025	Volume: 211.625
Hydrophobic surface: 345.659	Hydrophilic surface: 70.837

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.