MMsINC Database Search


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MMsINC code: MMs00071618

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8904 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -4.39309	SlogP: 3.6339	Reactive groups: 0

Topological Properties
Globularity: 0.0052169	Sterimol/B1: 2.01451	Sterimol/B2: 2.10614	Sterimol/B3: 2.51267
Sterimol/B4: 7.2982	Sterimol/L: 14.0527

Surface and Volume Properties
Accessible surface: 447.899	Positive charged surface: 273.53	Negative charged surface: 168.809	Volume: 226.5
Hydrophobic surface: 404.726	Hydrophilic surface: 43.173

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.