MMsINC Database Search


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MMsINC code: MMs02612093

Type: Neutral
Formula: C₁₉H₁₃N₅

SMILES:

n1c(c(cnc1-c1ncccc1)-c1ccncc1)-c1cccnc1

InChI:

InChI=1/C19H13N5/c1-2-9-22-17(5-1)19-23-13-16(14-6-10-20-11-7-14)18(24-19)15-4-3-8-21-12-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.896 kcal/mol

Physical Properties
Molecular Weight: 311.348 g/mol	logS: -3.98934	SlogP: 3.6626	Reactive groups: 0

Topological Properties
Globularity: 0.0361732	Sterimol/B1: 3.04607	Sterimol/B2: 3.07456	Sterimol/B3: 3.97624
Sterimol/B4: 7.06656	Sterimol/L: 15.2635

Surface and Volume Properties
Accessible surface: 537.495	Positive charged surface: 379.769	Negative charged surface: 151.352	Volume: 298.25
Hydrophobic surface: 468.39	Hydrophilic surface: 69.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.