MMsINC Database Search


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MMsINC code: MMs02670831

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1cccc(C#N)c1NC(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15N3/c1-13(21-18-15(12-19)8-5-11-20-18)16-10-4-7-14-6-2-3-9-17(14)16/h2-11,13H,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3263 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -4.55838	SlogP: 4.37508	Reactive groups: 0

Topological Properties
Globularity: 0.0777075	Sterimol/B1: 2.05314	Sterimol/B2: 4.28186	Sterimol/B3: 4.92791
Sterimol/B4: 5.8669	Sterimol/L: 14.3272

Surface and Volume Properties
Accessible surface: 516.892	Positive charged surface: 292.435	Negative charged surface: 215.214	Volume: 279.25
Hydrophobic surface: 416.131	Hydrophilic surface: 100.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.