MMsINC Database Search


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MMsINC code: MMs02273659

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O1c2cc(OC(=O)c3ccc(NC(N)=N)cc3)ccc2C=C(C)C1=O

InChI:

InChI=1/C18H15N3O4/c1-10-8-12-4-7-14(9-15(12)25-16(10)22)24-17(23)11-2-5-13(6-3-11)21-18(19)20/h2-9H,1H3,(H4,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0921 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -5.25207	SlogP: 2.53347	Reactive groups: 0

Topological Properties
Globularity: 0.0272314	Sterimol/B1: 3.12548	Sterimol/B2: 3.38996	Sterimol/B3: 3.48979
Sterimol/B4: 4.74866	Sterimol/L: 19.8057

Surface and Volume Properties
Accessible surface: 587.023	Positive charged surface: 342.358	Negative charged surface: 244.665	Volume: 305.25
Hydrophobic surface: 360.818	Hydrophilic surface: 226.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02273660
NCID-ZINC01627553