MMsINC Database Search


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MMsINC code: MMs00532849

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

o1nc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1C

InChI:

InChI=1/C14H11N3O3/c1-8-6-12(17-20-8)16-14(19)13(18)10-7-15-11-5-3-2-4-9(10)11/h2-7,15H,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6909 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -3.24712	SlogP: 2.28572	Reactive groups: 0

Topological Properties
Globularity: 0.00294131	Sterimol/B1: 2.09988	Sterimol/B2: 2.51121	Sterimol/B3: 3.28671
Sterimol/B4: 4.9578	Sterimol/L: 16.8461

Surface and Volume Properties
Accessible surface: 480.495	Positive charged surface: 243.771	Negative charged surface: 231.084	Volume: 242.875
Hydrophobic surface: 324.827	Hydrophilic surface: 155.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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.