MMsINC Database Search


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MMsINC code: MMs02796132

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O(C(=O)c1cc(Nc2ncnc3c2ccc(c3)C(O)=O)ccc1)C

InChI:

InChI=1/C17H13N3O4/c1-24-17(23)11-3-2-4-12(7-11)20-15-13-6-5-10(16(21)22)8-14(13)18-9-19-15/h2-9H,1H3,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3985 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.41713	SlogP: 2.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0235993	Sterimol/B1: 2.46362	Sterimol/B2: 2.50442	Sterimol/B3: 3.87386
Sterimol/B4: 7.00308	Sterimol/L: 18.2938

Surface and Volume Properties
Accessible surface: 555.176	Positive charged surface: 351.735	Negative charged surface: 198.032	Volume: 288.25
Hydrophobic surface: 347.901	Hydrophilic surface: 207.275

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

MMs02796133
PUBCHEM-ZINC01293266