MMsINC Database Search


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MMsINC code: MMs01557970

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)NC2=C1C(=O)N(C2)C

InChI:

InChI=1/C13H13N3O3/c1-16-6-9-10(12(16)18)11(15-13(19)14-9)7-2-4-8(17)5-3-7/h2-5,11,17H,6H2,1H3,(H2,14,15,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.855 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.9555	SlogP: 0.5677	Reactive groups: 0

Topological Properties
Globularity: 0.169105	Sterimol/B1: 2.10409	Sterimol/B2: 3.61546	Sterimol/B3: 3.93157
Sterimol/B4: 8.53382	Sterimol/L: 12.4246

Surface and Volume Properties
Accessible surface: 451.397	Positive charged surface: 311.82	Negative charged surface: 139.576	Volume: 230.875
Hydrophobic surface: 266.975	Hydrophilic surface: 184.422

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.