MMsINC Database Search


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MMsINC code: MMs02612631

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

[nH]1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9428 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -5.23102	SlogP: 4.2919	Reactive groups: 0

Topological Properties
Globularity: 0.413867	Sterimol/B1: 2.67004	Sterimol/B2: 3.12253	Sterimol/B3: 5.61126
Sterimol/B4: 7.86819	Sterimol/L: 10.9946

Surface and Volume Properties
Accessible surface: 479.668	Positive charged surface: 291.336	Negative charged surface: 185.854	Volume: 266.875
Hydrophobic surface: 378.29	Hydrophilic surface: 101.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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.