MMsINC Database Search


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MMsINC code: MMs01339185

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])c1n(nc(c1)-c1cccnc1)-c1cc(ccc1)C

InChI:

InChI=1/C16H13N3O2/c1-11-4-2-6-13(8-11)19-15(16(20)21)9-14(18-19)12-5-3-7-17-10-12/h2-10H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0539 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -3.53252	SlogP: 1.60622	Reactive groups: 0

Topological Properties
Globularity: 0.014376	Sterimol/B1: 2.10652	Sterimol/B2: 2.71912	Sterimol/B3: 3.00676
Sterimol/B4: 9.01792	Sterimol/L: 14.837

Surface and Volume Properties
Accessible surface: 505.987	Positive charged surface: 268.748	Negative charged surface: 237.239	Volume: 262.75
Hydrophobic surface: 389.951	Hydrophilic surface: 116.036

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

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Parent related molecule:

MMs01339184
ENAMINE-ZINC03265189