MMsINC Database Search


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MMsINC code: MMs02795931

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1cc(Nc2ncnc3c2c(ccc3)C(O)=O)ccc1

InChI:

InChI=1/C16H13N3O3/c1-22-11-5-2-4-10(8-11)19-15-14-12(16(20)21)6-3-7-13(14)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)=94.6807 kcal/mol

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

Topological Properties
Globularity: 0.0231407	Sterimol/B1: 2.21965	Sterimol/B2: 3.68578	Sterimol/B3: 4.04057
Sterimol/B4: 6.03252	Sterimol/L: 15.7861

Surface and Volume Properties
Accessible surface: 500.452	Positive charged surface: 311.37	Negative charged surface: 184.943	Volume: 266.25
Hydrophobic surface: 352.625	Hydrophilic surface: 147.827

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

MMs02795932
PUBCHEM-ZINC01293030