MMsINC Database Search


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MMsINC code: MMs00560968

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C18H17N3O4/c1-21-13-7-5-4-6-12(13)16(18(21)23)19-20-17(22)11-8-9-14(24-2)15(10-11)25-3/h4-10H,1-3H3,(H,20,22)/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.186 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.18265	SlogP: 1.8143	Reactive groups: 0

Topological Properties
Globularity: 0.00832296	Sterimol/B1: 2.47146	Sterimol/B2: 2.81027	Sterimol/B3: 3.62884
Sterimol/B4: 6.3622	Sterimol/L: 16.6452

Surface and Volume Properties
Accessible surface: 586.65	Positive charged surface: 392.483	Negative charged surface: 194.167	Volume: 313.5
Hydrophobic surface: 455.299	Hydrophilic surface: 131.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.