MMsINC Database Search


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MMsINC code: MMs00108013

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O1C(=CC=2OC(N)=C(C#N)C(C=2C1=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C18H15N3O4/c1-9-7-14-16(18(23)24-9)15(13(8-19)17(20)25-14)11-3-5-12(6-4-11)21-10(2)22/h3-7,15H,20H2,1-2H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7158 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.73639	SlogP: 2.16738	Reactive groups: 0

Topological Properties
Globularity: 0.109937	Sterimol/B1: 2.47227	Sterimol/B2: 3.49597	Sterimol/B3: 4.36641
Sterimol/B4: 9.31159	Sterimol/L: 16.0495

Surface and Volume Properties
Accessible surface: 569.813	Positive charged surface: 324.298	Negative charged surface: 245.515	Volume: 306.125
Hydrophobic surface: 349.36	Hydrophilic surface: 220.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.