MMsINC Database Search


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MMsINC code: MMs02213851

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)cncc2

InChI:

InChI=1/C19H13N3/c1-3-7-14(8-4-1)18-19(15-9-5-2-6-10-15)22-17-13-20-12-11-16(17)21-18/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.345 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -4.2163	SlogP: 4.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0426074	Sterimol/B1: 2.63277	Sterimol/B2: 3.01202	Sterimol/B3: 3.33894
Sterimol/B4: 8.78795	Sterimol/L: 13.4206

Surface and Volume Properties
Accessible surface: 499.662	Positive charged surface: 309.638	Negative charged surface: 184.767	Volume: 277.875
Hydrophobic surface: 447.357	Hydrophilic surface: 52.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.