MMsINC Database Search


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MMsINC code: MMs02800772

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n1c2c(ccc1-c1ccc(-n3ccnc3)cc1)cccc2

InChI:

InChI=1/C18H13N3/c1-2-4-17-14(3-1)7-10-18(20-17)15-5-8-16(9-6-15)21-12-11-19-13-21/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4879 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -4.69069	SlogP: 4.0875	Reactive groups: 0

Topological Properties
Globularity: 6.22562e-07	Sterimol/B1: 2.10161	Sterimol/B2: 2.10321	Sterimol/B3: 3.87908
Sterimol/B4: 4.63644	Sterimol/L: 17.6356

Surface and Volume Properties
Accessible surface: 509.208	Positive charged surface: 273.196	Negative charged surface: 224.941	Volume: 272
Hydrophobic surface: 450.543	Hydrophilic surface: 58.665

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