MMsINC Database Search


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MMsINC code: MMs02629929

Type: Neutral
Formula: C₁₆H₁₃N₃O₅

SMILES:

o1c(ncc1COC(=O)CN1C=CC(=O)NC1=O)-c1ccccc1

InChI:

InChI=1/C16H13N3O5/c20-13-6-7-19(16(22)18-13)9-14(21)23-10-12-8-17-15(24-12)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3961 kcal/mol

Physical Properties
Molecular Weight: 327.296 g/mol	logS: -4.13624	SlogP: 1.7167	Reactive groups: 1

Topological Properties
Globularity: 0.0229869	Sterimol/B1: 2.97073	Sterimol/B2: 3.28113	Sterimol/B3: 3.60756
Sterimol/B4: 5.85996	Sterimol/L: 19.5097

Surface and Volume Properties
Accessible surface: 581.559	Positive charged surface: 337.736	Negative charged surface: 243.822	Volume: 286.75
Hydrophobic surface: 382.751	Hydrophilic surface: 198.808

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.