MMsINC Database Search


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MMsINC code: MMs02440504

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1ccc(N=Nc2cc3c(cc2)cccc3)cc1C(O)=O

InChI:

InChI=1/C17H12N2O3/c20-16-8-7-14(10-15(16)17(21)22)19-18-13-6-5-11-3-1-2-4-12(11)9-13/h1-10,20H,(H,21,22)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1778 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.76301	SlogP: 4.659	Reactive groups: 0

Topological Properties
Globularity: 0.00100491	Sterimol/B1: 2.10291	Sterimol/B2: 2.21991	Sterimol/B3: 4.07108
Sterimol/B4: 4.93669	Sterimol/L: 17.4088

Surface and Volume Properties
Accessible surface: 535.832	Positive charged surface: 278.86	Negative charged surface: 245.9	Volume: 268.25
Hydrophobic surface: 401.651	Hydrophilic surface: 134.181

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02440505
NCID-ZINC05104160