MMsINC Database Search


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MMsINC code: MMs00004224

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c(ccc1)c(cc1c2nccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7875 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.03588	SlogP: 3.09142	Reactive groups: 0

Topological Properties
Globularity: 0.0096328	Sterimol/B1: 2.10256	Sterimol/B2: 2.34273	Sterimol/B3: 2.51196
Sterimol/B4: 7.58333	Sterimol/L: 11.8712

Surface and Volume Properties
Accessible surface: 390.353	Positive charged surface: 247.775	Negative charged surface: 131.957	Volume: 194.625
Hydrophobic surface: 351.705	Hydrophilic surface: 38.648

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.