MMsINC Database Search


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MMsINC code: MMs01356162

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1cc(\C=N\N=C\2/c3c(NC/2=O)cccc3)c(O)cc1

InChI:

InChI=1/C16H13N3O3/c1-22-11-6-7-14(20)10(8-11)9-17-19-15-12-4-2-3-5-13(12)18-16(15)21/h2-9,20H,1H3,(H,18,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.204 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.83106	SlogP: 2.1761	Reactive groups: 0

Topological Properties
Globularity: 0.00608906	Sterimol/B1: 2.41679	Sterimol/B2: 2.43465	Sterimol/B3: 4.58063
Sterimol/B4: 5.39153	Sterimol/L: 16.8241

Surface and Volume Properties
Accessible surface: 514.796	Positive charged surface: 333.886	Negative charged surface: 180.91	Volume: 271.75
Hydrophobic surface: 360.049	Hydrophilic surface: 154.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.