MMsINC Database Search


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MMsINC code: MMs01514716

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

Oc1c(\C=N\NC(=O)c2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C15H15N3O3/c1-10-14(20)13(12(9-19)7-16-10)8-17-18-15(21)11-5-3-2-4-6-11/h2-8,19-20H,9H2,1H3,(H,18,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8883 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.00247	SlogP: 1.61822	Reactive groups: 0

Topological Properties
Globularity: 0.00644707	Sterimol/B1: 2.0816	Sterimol/B2: 2.46555	Sterimol/B3: 2.51736
Sterimol/B4: 8.59002	Sterimol/L: 15.889

Surface and Volume Properties
Accessible surface: 530.278	Positive charged surface: 351.305	Negative charged surface: 178.973	Volume: 268.625
Hydrophobic surface: 370.848	Hydrophilic surface: 159.43

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.