MMsINC Database Search


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MMsINC code: MMs03536718

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\CCc1c2cc(O)ccc2[nH]c1

InChI:

InChI=1/C17H18N4O4/c1-20-15(23)13(16(24)21(2)17(20)25)9-18-6-5-10-8-19-14-4-3-11(22)7-12(10)14/h3-4,7-9,19,22-23H,5-6H2,1-2H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5575 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -2.05859	SlogP: 1.78017	Reactive groups: 0

Topological Properties
Globularity: 0.0238408	Sterimol/B1: 2.68024	Sterimol/B2: 2.87825	Sterimol/B3: 3.2993
Sterimol/B4: 7.36085	Sterimol/L: 17.1447

Surface and Volume Properties
Accessible surface: 592.773	Positive charged surface: 429.865	Negative charged surface: 158.947	Volume: 314.5
Hydrophobic surface: 381.38	Hydrophilic surface: 211.393

Pharmacophoric Properties
Hydrogen bond donors: 3	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.