MMsINC Database Search


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MMsINC code: MMs00128577

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

O1c2cc(NC(=O)c3cc4nccnc4cc3)ccc2OC1

InChI:

InChI=1/C16H11N3O3/c20-16(10-1-3-12-13(7-10)18-6-5-17-12)19-11-2-4-14-15(8-11)22-9-21-14/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.855 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -2.60917	SlogP: 2.6108	Reactive groups: 0

Topological Properties
Globularity: 0.0156449	Sterimol/B1: 2.69093	Sterimol/B2: 2.79701	Sterimol/B3: 3.06609
Sterimol/B4: 5.09296	Sterimol/L: 17.2905

Surface and Volume Properties
Accessible surface: 498.479	Positive charged surface: 327.81	Negative charged surface: 170.669	Volume: 260.125
Hydrophobic surface: 367.114	Hydrophilic surface: 131.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.