MMsINC Database Search


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MMsINC code: MMs02660876

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1c2c3c(ccc2n(C)c1C)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3624 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.56876	SlogP: 3.39412	Reactive groups: 0

Topological Properties
Globularity: 0.0135357	Sterimol/B1: 2.10279	Sterimol/B2: 2.43262	Sterimol/B3: 2.51211
Sterimol/B4: 6.17229	Sterimol/L: 12.4505

Surface and Volume Properties
Accessible surface: 409.794	Positive charged surface: 248.501	Negative charged surface: 150.223	Volume: 202.125
Hydrophobic surface: 389.85	Hydrophilic surface: 19.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.