MMsINC Database Search


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MMsINC code: MMs02796178

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

OC(=O)c1cc2ncnc(Nc3cc(NC(=O)C)ccc3)c2cc1

InChI:

InChI=1/C17H14N4O3/c1-10(22)20-12-3-2-4-13(8-12)21-16-14-6-5-11(17(23)24)7-15(14)18-9-19-16/h2-9H,1H3,(H,20,22)(H,23,24)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9092 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.24485	SlogP: 3.03	Reactive groups: 0

Topological Properties
Globularity: 0.0186995	Sterimol/B1: 2.5224	Sterimol/B2: 2.57116	Sterimol/B3: 3.36183
Sterimol/B4: 7.70332	Sterimol/L: 17.4758

Surface and Volume Properties
Accessible surface: 558.847	Positive charged surface: 336.514	Negative charged surface: 217.359	Volume: 291.5
Hydrophobic surface: 338.221	Hydrophilic surface: 220.626

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02796179
PUBCHEM-ZINC01293347