MMsINC Database Search


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MMsINC code: MMs00804546

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H17N3O3/c1-2-3-8-20-16(22)13(15(21)19-17(20)23)9-11-10-18-14-7-5-4-6-12(11)14/h4-7,9-10,18H,2-3,8H2,1H3,(H,19,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6999 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.03921	SlogP: 2.4298	Reactive groups: 0

Topological Properties
Globularity: 0.116004	Sterimol/B1: 2.29478	Sterimol/B2: 2.8957	Sterimol/B3: 5.09214
Sterimol/B4: 8.8116	Sterimol/L: 14.2113

Surface and Volume Properties
Accessible surface: 544.203	Positive charged surface: 336.893	Negative charged surface: 202.129	Volume: 290.125
Hydrophobic surface: 358.737	Hydrophilic surface: 185.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.