MMsINC Database Search


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MMsINC code: MMs02613707

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C19H15N3/c1-2-6-15(7-3-1)13-22-14-16(12-21-22)17-10-11-20-19-9-5-4-8-18(17)19/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5006 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.49775	SlogP: 4.413	Reactive groups: 0

Topological Properties
Globularity: 0.0491257	Sterimol/B1: 2.17142	Sterimol/B2: 4.68984	Sterimol/B3: 4.86822
Sterimol/B4: 5.25248	Sterimol/L: 16.2472

Surface and Volume Properties
Accessible surface: 537.139	Positive charged surface: 329.161	Negative charged surface: 202.978	Volume: 289.875
Hydrophobic surface: 484.204	Hydrophilic surface: 52.935

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.