MMsINC Database Search


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MMsINC code: MMs00084502

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

Oc1c(C)c(O)cc(C)c1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C15H15N3O3/c1-9-6-13(19)10(2)14(20)12(9)8-17-18-15(21)11-4-3-5-16-7-11/h3-8,19-20H,1-2H3,(H,18,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.953 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.1905	SlogP: 1.87354	Reactive groups: 0

Topological Properties
Globularity: 0.00723775	Sterimol/B1: 2.06465	Sterimol/B2: 2.37967	Sterimol/B3: 2.50411
Sterimol/B4: 7.64635	Sterimol/L: 16.9915

Surface and Volume Properties
Accessible surface: 527.703	Positive charged surface: 356.612	Negative charged surface: 171.091	Volume: 268.375
Hydrophobic surface: 375.481	Hydrophilic surface: 152.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.