MMsINC Database Search


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MMsINC code: MMs02688035

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(C(C(=O)Nc2ncc(cc2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15N3O3/c1-10-7-8-14(18-9-10)19-15(21)11(2)20-16(22)12-5-3-4-6-13(12)17(20)23/h3-9,11H,1-2H3,(H,18,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3716 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.47196	SlogP: 2.01322	Reactive groups: 0

Topological Properties
Globularity: 0.0546767	Sterimol/B1: 2.42084	Sterimol/B2: 3.61925	Sterimol/B3: 3.65692
Sterimol/B4: 6.67455	Sterimol/L: 16.867

Surface and Volume Properties
Accessible surface: 554.122	Positive charged surface: 329.091	Negative charged surface: 225.031	Volume: 287.625
Hydrophobic surface: 424.179	Hydrophilic surface: 129.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.