MMsINC Database Search


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MMsINC code: MMs02660343

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1c2c(c3c(nccc3)cc2)c(C)c1C

InChI:

InChI=1/C13H12N2/c1-8-9(2)15-12-6-5-11-10(13(8)12)4-3-7-14-11/h3-7,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6144 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.73718	SlogP: 3.33294	Reactive groups: 0

Topological Properties
Globularity: 0.0167465	Sterimol/B1: 2.00909	Sterimol/B2: 2.50746	Sterimol/B3: 2.5258
Sterimol/B4: 7.17051	Sterimol/L: 12.4295

Surface and Volume Properties
Accessible surface: 397.353	Positive charged surface: 243.592	Negative charged surface: 142.804	Volume: 200.75
Hydrophobic surface: 346.588	Hydrophilic surface: 50.765

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.