MMsINC Database Search


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MMsINC code: MMs03089265

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1)C

InChI:

InChI=1/C16H13N3O3/c1-19-11-7-3-2-6-10(11)14(20)13(16(19)22)15(21)18-12-8-4-5-9-17-12/h2-9,22H,1H3,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6499 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.06104	SlogP: 2.1224	Reactive groups: 1

Topological Properties
Globularity: 0.0419767	Sterimol/B1: 2.11116	Sterimol/B2: 3.02618	Sterimol/B3: 3.72685
Sterimol/B4: 7.30393	Sterimol/L: 16.449

Surface and Volume Properties
Accessible surface: 506.35	Positive charged surface: 314.703	Negative charged surface: 191.647	Volume: 266.375
Hydrophobic surface: 382.558	Hydrophilic surface: 123.792

Pharmacophoric Properties
Hydrogen bond donors: 3	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.