MMsINC Database Search


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MMsINC code: MMs02427043

Type: Neutral
Formula: C₁₉H₁₁N₃

SMILES:

n1c2c3c(c4ncccc4c2nc2c1cccc2)cccc3

InChI:

InChI=1/C19H11N3/c1-2-7-13-12(6-1)17-14(8-5-11-20-17)19-18(13)21-15-9-3-4-10-16(15)22-19/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.247 kcal/mol

Physical Properties
Molecular Weight: 281.318 g/mol	logS: -4.96598	SlogP: 4.4844	Reactive groups: 0

Topological Properties
Globularity: 1.00578e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09976	Sterimol/B3: 3.29584
Sterimol/B4: 8.82057	Sterimol/L: 13.3639

Surface and Volume Properties
Accessible surface: 492.558	Positive charged surface: 278.679	Negative charged surface: 197.272	Volume: 273.25
Hydrophobic surface: 439.878	Hydrophilic surface: 52.68

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.