MMsINC Database Search


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MMsINC code: MMs01535662

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(nc2n(ncc12)Cc1ccc(cc1)C)C

InChI:

InChI=1/C16H15N3O2/c1-10-3-5-12(6-4-10)9-19-15-14(8-17-19)13(16(20)21)7-11(2)18-15/h3-8H,9H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7927 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -4.32559	SlogP: 1.72634	Reactive groups: 0

Topological Properties
Globularity: 0.114122	Sterimol/B1: 2.36386	Sterimol/B2: 4.33091	Sterimol/B3: 5.3683
Sterimol/B4: 5.54976	Sterimol/L: 14.9939

Surface and Volume Properties
Accessible surface: 515	Positive charged surface: 304.428	Negative charged surface: 204.608	Volume: 268.75
Hydrophobic surface: 407.079	Hydrophilic surface: 107.921

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:

MMs01535661
ENAMINE-ZINC04218663