MMsINC Database Search


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MMsINC code: MMs00084168

Type: Tautomer
Formula: C₁₅H₁₁N₃

SMILES:

n12c(nc3c1cccc3)-c1c(N=C2C)cccc1

InChI:

InChI=1/C15H11N3/c1-10-16-12-7-3-2-6-11(12)15-17-13-8-4-5-9-14(13)18(10)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1359 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -5.05205	SlogP: 3.6149	Reactive groups: 0

Topological Properties
Globularity: 0.00575333	Sterimol/B1: 2.37214	Sterimol/B2: 2.37342	Sterimol/B3: 2.37668
Sterimol/B4: 7.50289	Sterimol/L: 13.6607

Surface and Volume Properties
Accessible surface: 434.026	Positive charged surface: 242.413	Negative charged surface: 191.613	Volume: 230
Hydrophobic surface: 394.814	Hydrophilic surface: 39.212

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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Parent related molecule:

MMs00084167
ASINEX-ZINC00172854