MMsINC Database Search


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MMsINC code: MMs01405939

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

OC(=O)c1cn(nc1-c1cccnc1)Cc1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)14-11-19(10-12-5-2-1-3-6-12)18-15(14)13-7-4-8-17-9-13/h1-9,11H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.499 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.58927	SlogP: 2.958	Reactive groups: 0

Topological Properties
Globularity: 0.115098	Sterimol/B1: 2.66922	Sterimol/B2: 3.48311	Sterimol/B3: 5.02868
Sterimol/B4: 7.2667	Sterimol/L: 13.3823

Surface and Volume Properties
Accessible surface: 515.773	Positive charged surface: 320.7	Negative charged surface: 195.073	Volume: 265
Hydrophobic surface: 382.471	Hydrophilic surface: 133.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01405940
ENAMINE-ZINC03379455