MMsINC Database Search


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MMsINC code: MMs02613809

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O(C)c1ccc(-n2ncc(c2)-c2ncc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H13N3O3/c1-22-14-5-3-13(4-6-14)19-10-12(9-18-19)15-7-2-11(8-17-15)16(20)21/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)=60.4202 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -2.95606	SlogP: 1.3064	Reactive groups: 0

Topological Properties
Globularity: 0.00235744	Sterimol/B1: 2.38843	Sterimol/B2: 2.38881	Sterimol/B3: 3.20613
Sterimol/B4: 6.02336	Sterimol/L: 18.8349

Surface and Volume Properties
Accessible surface: 535.158	Positive charged surface: 304.845	Negative charged surface: 230.313	Volume: 274.25
Hydrophobic surface: 387.029	Hydrophilic surface: 148.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02613808
PEAKDALE-ZINC01504747