MMsINC Database Search


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MMsINC code: MMs02422502

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

OC(=O)C(NC(=O)N=Nc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H15N3O3/c20-15(21)14(11-12-7-3-1-4-8-12)17-16(22)19-18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,22)(H,20,21)/b19-18+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7513 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.50756	SlogP: 3.17577	Reactive groups: 0

Topological Properties
Globularity: 0.0878862	Sterimol/B1: 2.52096	Sterimol/B2: 3.27598	Sterimol/B3: 4.11032
Sterimol/B4: 9.26024	Sterimol/L: 14.6753

Surface and Volume Properties
Accessible surface: 557.478	Positive charged surface: 294.743	Negative charged surface: 262.734	Volume: 279.25
Hydrophobic surface: 423.737	Hydrophilic surface: 133.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02422503
NCID-ZINC04974483