MMsINC Database Search


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MMsINC code: MMs02795932

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O(C)c1cc(Nc2ncnc3c2c(ccc3)C(=O)[O-])ccc1

InChI:

InChI=1/C16H13N3O3/c1-22-11-5-2-4-10(8-11)19-15-14-12(16(20)21)6-3-7-13(14)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1076 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -4.34623	SlogP: 1.7455	Reactive groups: 0

Topological Properties
Globularity: 0.0167626	Sterimol/B1: 2.50012	Sterimol/B2: 2.81335	Sterimol/B3: 4.16003
Sterimol/B4: 6.46239	Sterimol/L: 15.5673

Surface and Volume Properties
Accessible surface: 506.905	Positive charged surface: 306.494	Negative charged surface: 194.126	Volume: 267.5
Hydrophobic surface: 364.368	Hydrophilic surface: 142.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02795931
PUBCHEM-ZINC01293030