MMsINC Database Search


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MMsINC code: MMs01708567

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC12CCc1c2cccc1

InChI:

InChI=1/C17H15N3O3/c21-14(13-6-3-9-18-13)10-20-15(22)17(19-16(20)23)8-7-11-4-1-2-5-12(11)17/h1-6,9,18H,7-8,10H2,(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.382 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.88342	SlogP: 1.90237	Reactive groups: 0

Topological Properties
Globularity: 0.0840249	Sterimol/B1: 2.66323	Sterimol/B2: 3.27149	Sterimol/B3: 4.7283
Sterimol/B4: 6.74788	Sterimol/L: 15.2115

Surface and Volume Properties
Accessible surface: 531.501	Positive charged surface: 292.698	Negative charged surface: 238.803	Volume: 282.75
Hydrophobic surface: 365.159	Hydrophilic surface: 166.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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.