MMsINC Database Search


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MMsINC code: MMs00319243

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

OC(=O)C(Nc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)14(11-6-2-1-3-7-11)19-15-12-8-4-5-9-13(12)17-10-18-15/h1-10,14H,(H,20,21)(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7218 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.00588	SlogP: 2.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0851912	Sterimol/B1: 2.75944	Sterimol/B2: 3.15617	Sterimol/B3: 4.67338
Sterimol/B4: 6.5821	Sterimol/L: 14.2005

Surface and Volume Properties
Accessible surface: 506.122	Positive charged surface: 286.536	Negative charged surface: 214.544	Volume: 262
Hydrophobic surface: 356.247	Hydrophilic surface: 149.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00319244
ASINEX-ZINC04226162