MMsINC Database Search


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MMsINC code: MMs02349674

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

o1cc(C(=O)N2Cc3c(nc4c(c3)cccc4)C2)c(c1)C(O)=O

InChI:

InChI=1/C17H12N2O4/c20-16(12-8-23-9-13(12)17(21)22)19-6-11-5-10-3-1-2-4-14(10)18-15(11)7-19/h1-5,8-9H,6-7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0776 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -3.62483	SlogP: 3.2148	Reactive groups: 0

Topological Properties
Globularity: 0.00523906	Sterimol/B1: 2.3757	Sterimol/B2: 2.38183	Sterimol/B3: 3.85763
Sterimol/B4: 4.416	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 516.221	Positive charged surface: 269.647	Negative charged surface: 241.039	Volume: 271.875
Hydrophobic surface: 356.816	Hydrophilic surface: 159.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02349675
NCID-ZINC01725941