MMsINC Database Search


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MMsINC code: MMs00117552

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O1c2cc(ccc2OC1)\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13N3O3/c21-17(13-9-18-14-4-2-1-3-12(13)14)20-19-8-11-5-6-15-16(7-11)23-10-22-15/h1-9,18H,10H2,(H,20,21)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2132 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.78315	SlogP: 2.6605	Reactive groups: 0

Topological Properties
Globularity: 0.00230739	Sterimol/B1: 2.28003	Sterimol/B2: 2.52774	Sterimol/B3: 2.76042
Sterimol/B4: 6.07814	Sterimol/L: 19.5727

Surface and Volume Properties
Accessible surface: 552.144	Positive charged surface: 325.008	Negative charged surface: 221.292	Volume: 279.625
Hydrophobic surface: 376.254	Hydrophilic surface: 175.89

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.