MMsINC Database Search


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MMsINC code: MMs00123715

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1c2c(nc1-c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C16H11N3/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6142 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -5.04758	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 1.30339e-07	Sterimol/B1: 2.09859	Sterimol/B2: 2.0986	Sterimol/B3: 3.88294
Sterimol/B4: 4.63285	Sterimol/L: 15.8794

Surface and Volume Properties
Accessible surface: 474.466	Positive charged surface: 256.166	Negative charged surface: 212.765	Volume: 241.375
Hydrophobic surface: 414.238	Hydrophilic surface: 60.228

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

MMs00123716
ASINEX-ZINC00357198