MMsINC Database Search


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MMsINC code: MMs01005480

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1nccnc1C(O)=O)CC

InChI:

InChI=1/C15H13N3O5/c1-2-23-15(22)9-5-3-4-6-10(9)18-13(19)11-12(14(20)21)17-8-7-16-11/h3-8H,2H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.004 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -1.82277	SlogP: 1.6038	Reactive groups: 0

Topological Properties
Globularity: 0.137636	Sterimol/B1: 2.56297	Sterimol/B2: 3.90244	Sterimol/B3: 5.14092
Sterimol/B4: 9.21008	Sterimol/L: 14.1294

Surface and Volume Properties
Accessible surface: 541.99	Positive charged surface: 365.113	Negative charged surface: 176.877	Volume: 277.5
Hydrophobic surface: 350.152	Hydrophilic surface: 191.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01005481
CHEMDIV-ZINC06737273