MMsINC Database Search


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MMsINC code: MMs00355801

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\O)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H13N3O3/c20-14(17-11-6-2-1-3-7-11)10-19-13-9-5-4-8-12(13)15(18-22)16(19)21/h1-9,22H,10H2,(H,17,20)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.497 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.74638	SlogP: 1.8502	Reactive groups: 0

Topological Properties
Globularity: 0.103056	Sterimol/B1: 2.13515	Sterimol/B2: 4.03531	Sterimol/B3: 5.43665
Sterimol/B4: 5.55144	Sterimol/L: 14.7684

Surface and Volume Properties
Accessible surface: 527.837	Positive charged surface: 293.903	Negative charged surface: 233.934	Volume: 269.25
Hydrophobic surface: 361.297	Hydrophilic surface: 166.54

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: no related molecules available.