MMsINC Database Search


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MMsINC code: MMs02650531

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

[nH]1c2C3N(NC=C3CCc2c2c1cccc2)c1ccccc1

InChI:

InChI=1/C19H17N3/c1-2-6-14(7-3-1)22-19-13(12-20-22)10-11-16-15-8-4-5-9-17(15)21-18(16)19/h1-9,12,19-21H,10-11H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9493 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -3.48015	SlogP: 4.15937	Reactive groups: 0

Topological Properties
Globularity: 0.126936	Sterimol/B1: 3.59795	Sterimol/B2: 3.74391	Sterimol/B3: 3.8082
Sterimol/B4: 7.8309	Sterimol/L: 12.7272

Surface and Volume Properties
Accessible surface: 516.031	Positive charged surface: 308.775	Negative charged surface: 202.134	Volume: 288.75
Hydrophobic surface: 480.079	Hydrophilic surface: 35.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.