MMsINC Database Search


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MMsINC code: MMs00090692

Type: Tautomer
Formula: C₂₁H₁₅N₃

SMILES:

[nH]1c2c(cccc2)c(c1-c1ccccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15N3/c1-2-8-14(9-3-1)20-19(15-10-4-5-11-16(15)22-20)21-23-17-12-6-7-13-18(17)24-21/h1-13,22H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9632 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -7.17532	SlogP: 5.3782	Reactive groups: 0

Topological Properties
Globularity: 0.0314058	Sterimol/B1: 2.34049	Sterimol/B2: 2.93543	Sterimol/B3: 2.96085
Sterimol/B4: 10.1076	Sterimol/L: 14.7263

Surface and Volume Properties
Accessible surface: 548.224	Positive charged surface: 286.888	Negative charged surface: 255.086	Volume: 307
Hydrophobic surface: 508.943	Hydrophilic surface: 39.281

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00090691
ASINEX-ZINC00198307