MMsINC Database Search


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MMsINC code: MMs00350323

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C(O\N=C(/N)\c1ncccc1)=O

InChI:

InChI=1/C14H13N3O3/c1-19-11-7-5-10(6-8-11)14(18)20-17-13(15)12-4-2-3-9-16-12/h2-9H,1H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.593 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.87339	SlogP: 1.5675	Reactive groups: 0

Topological Properties
Globularity: 0.00235697	Sterimol/B1: 2.37444	Sterimol/B2: 2.37468	Sterimol/B3: 2.92417
Sterimol/B4: 5.55842	Sterimol/L: 18.1387

Surface and Volume Properties
Accessible surface: 517.246	Positive charged surface: 338.138	Negative charged surface: 179.108	Volume: 253.875
Hydrophobic surface: 384.043	Hydrophilic surface: 133.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.