MMsINC Database Search


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MMsINC code: MMs00921728

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15(21)9-8-14-18-13-7-4-10-17-16(13)19(14)11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3833 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -3.45047	SlogP: 1.42847	Reactive groups: 0

Topological Properties
Globularity: 0.124303	Sterimol/B1: 2.59251	Sterimol/B2: 2.64408	Sterimol/B3: 4.32517
Sterimol/B4: 9.09162	Sterimol/L: 13.0565

Surface and Volume Properties
Accessible surface: 487.748	Positive charged surface: 286.15	Negative charged surface: 201.598	Volume: 268.375
Hydrophobic surface: 364.874	Hydrophilic surface: 122.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00921727
CHEMDIV-ZINC03958219