MMsINC Database Search


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MMsINC code: MMs00093744

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

Oc1ccccc1\C=N\c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C15H13N3O/c1-10-17-13-7-6-12(8-14(13)18-10)16-9-11-4-2-3-5-15(11)19/h2-9,19H,1H3,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.281 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.35966	SlogP: 3.32752	Reactive groups: 0

Topological Properties
Globularity: 0.0218523	Sterimol/B1: 2.39244	Sterimol/B2: 3.21307	Sterimol/B3: 3.29403
Sterimol/B4: 4.78471	Sterimol/L: 16.8019

Surface and Volume Properties
Accessible surface: 497.156	Positive charged surface: 303.505	Negative charged surface: 193.651	Volume: 246
Hydrophobic surface: 397.375	Hydrophilic surface: 99.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.