MMsINC Database Search


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MMsINC code: MMs01956680

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC)-c1ccccc1

InChI:

InChI=1/C16H13N3O2/c1-17-15(20)12-9-5-6-10-13(12)16-18-14(19-21-16)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2463 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -6.1837	SlogP: 2.7632	Reactive groups: 0

Topological Properties
Globularity: 0.0104102	Sterimol/B1: 1.969	Sterimol/B2: 2.19811	Sterimol/B3: 3.19509
Sterimol/B4: 8.99441	Sterimol/L: 14.9761

Surface and Volume Properties
Accessible surface: 520.419	Positive charged surface: 318.64	Negative charged surface: 201.779	Volume: 264.625
Hydrophobic surface: 431.369	Hydrophilic surface: 89.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.