MMsINC Database Search


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MMsINC code: MMs01714543

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1NC(=O)N(c2nc(cc(c12)C(OC)=O)-c1ccc(cc1)C)CC

InChI:

InChI=1/C18H17N3O4/c1-4-21-15-14(16(22)20-18(21)24)12(17(23)25-3)9-13(19-15)11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5124 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.46307	SlogP: 2.53332	Reactive groups: 0

Topological Properties
Globularity: 0.0355313	Sterimol/B1: 2.03104	Sterimol/B2: 2.3888	Sterimol/B3: 3.98227
Sterimol/B4: 10.8356	Sterimol/L: 14.6686

Surface and Volume Properties
Accessible surface: 571.82	Positive charged surface: 367.426	Negative charged surface: 198.918	Volume: 310.875
Hydrophobic surface: 403.461	Hydrophilic surface: 168.359

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.