MMsINC Database Search


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MMsINC code: MMs01008964

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

OC(=O)c1cnc(nc1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C16H11N3O2/c20-16(21)13-10-18-15(12-4-2-1-3-5-12)19-14(13)11-6-8-17-9-7-11/h1-10H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7592 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.07984	SlogP: 2.9038	Reactive groups: 0

Topological Properties
Globularity: 0.0372527	Sterimol/B1: 2.9558	Sterimol/B2: 3.23415	Sterimol/B3: 4.17627
Sterimol/B4: 6.11058	Sterimol/L: 14.2291

Surface and Volume Properties
Accessible surface: 498.187	Positive charged surface: 324.97	Negative charged surface: 164.968	Volume: 256.875
Hydrophobic surface: 382.278	Hydrophilic surface: 115.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01008965
CHEMDIV-ZINC06745584