MMsINC Database Search


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MMsINC code: MMs02754970

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C17H15N3O3/c1-11-6-7-14(18-10-11)19-15(21)8-9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-7,10H,8-9H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3665 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.02667	SlogP: 2.01482	Reactive groups: 0

Topological Properties
Globularity: 0.0413138	Sterimol/B1: 3.08005	Sterimol/B2: 3.84463	Sterimol/B3: 4.09357
Sterimol/B4: 4.55543	Sterimol/L: 19.016

Surface and Volume Properties
Accessible surface: 563.373	Positive charged surface: 344.795	Negative charged surface: 218.578	Volume: 286.375
Hydrophobic surface: 428.23	Hydrophilic surface: 135.143

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.