MMsINC Database Search


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MMsINC code: MMs02657386

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c(cc(cc2)C)c2c(c1)cncc2

InChI:

InChI=1/C13H10N2/c1-9-2-3-13-12(6-9)11-4-5-14-7-10(11)8-15-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5302 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.06708	SlogP: 3.09142	Reactive groups: 0

Topological Properties
Globularity: 0.00855934	Sterimol/B1: 2.10285	Sterimol/B2: 2.51213	Sterimol/B3: 3.31776
Sterimol/B4: 5.7587	Sterimol/L: 11.8816

Surface and Volume Properties
Accessible surface: 389.991	Positive charged surface: 253.448	Negative charged surface: 121.16	Volume: 193.625
Hydrophobic surface: 352.837	Hydrophilic surface: 37.154

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.