MMsINC Database Search


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MMsINC code: MMs02372011

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

n1c2-c3c(Nc4c2c(c2c1cc(N)cc2)ccc4)cccc3

InChI:

InChI=1/C19H13N3/c20-11-8-9-12-13-5-3-7-16-18(13)19(22-17(12)10-11)14-4-1-2-6-15(14)21-16/h1-10,21H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1835 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -5.94218	SlogP: 4.6942	Reactive groups: 0

Topological Properties
Globularity: 6.37356e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 2.544
Sterimol/B4: 9.04959	Sterimol/L: 14.4545

Surface and Volume Properties
Accessible surface: 491.862	Positive charged surface: 274.208	Negative charged surface: 195.512	Volume: 274
Hydrophobic surface: 394.426	Hydrophilic surface: 97.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.