MMsINC Database Search


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MMsINC code: MMs02796116

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1ccc(Nc2ncnc3c2ccc(c3)C(O)=O)cc1

InChI:

InChI=1/C16H13N3O3/c1-22-12-5-3-11(4-6-12)19-15-13-7-2-10(16(20)21)8-14(13)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1276 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.08578	SlogP: 3.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0135382	Sterimol/B1: 2.54322	Sterimol/B2: 3.03978	Sterimol/B3: 3.30665
Sterimol/B4: 5.60467	Sterimol/L: 18.0684

Surface and Volume Properties
Accessible surface: 520.49	Positive charged surface: 334.331	Negative charged surface: 180.465	Volume: 269.5
Hydrophobic surface: 340.462	Hydrophilic surface: 180.028

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

MMs02796117
PUBCHEM-ZINC01293247