MMsINC Database Search


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MMsINC code: MMs02667477

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

n1c(c2c(nc1-c1ncccc1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5391 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -5.92592	SlogP: 4.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0286735	Sterimol/B1: 2.66447	Sterimol/B2: 2.89131	Sterimol/B3: 2.94287
Sterimol/B4: 9.35254	Sterimol/L: 14.2661

Surface and Volume Properties
Accessible surface: 531.807	Positive charged surface: 304.11	Negative charged surface: 219.573	Volume: 282.25
Hydrophobic surface: 481.656	Hydrophilic surface: 50.151

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.