MMsINC Database Search


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MMsINC code: MMs02222218

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(N=NN(Cc2ccccc2)C)cc1

InChI:

InChI=1/C15H15N3O2/c1-18(11-12-5-3-2-4-6-12)17-16-14-9-7-13(8-10-14)15(19)20/h2-10H,11H2,1H3,(H,19,20)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6088 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.96399	SlogP: 3.7819	Reactive groups: 0

Topological Properties
Globularity: 0.0599808	Sterimol/B1: 2.10511	Sterimol/B2: 3.22554	Sterimol/B3: 3.76138
Sterimol/B4: 7.45829	Sterimol/L: 16.0534

Surface and Volume Properties
Accessible surface: 521.531	Positive charged surface: 318.34	Negative charged surface: 203.191	Volume: 263.875
Hydrophobic surface: 415.085	Hydrophilic surface: 106.446

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

MMs02222219
NCID-ZINC01559455