MMsINC Database Search


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MMsINC code: MMs02567214

Type: Ionized
Formula: C₁₃H₁₂N₃O₃-

SMILES:

Oc1ccc(Nc2nc(cc(n2)C)C)cc1C(=O)[O-]

InChI:

InChI=1/C13H13N3O3/c1-7-5-8(2)15-13(14-7)16-9-3-4-11(17)10(6-9)12(18)19/h3-6,17H,1-2H3,(H,18,19)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.04974 kcal/mol

Physical Properties
Molecular Weight: 258.257 g/mol	logS: -3.00448	SlogP: 0.90614	Reactive groups: 0

Topological Properties
Globularity: 0.00780529	Sterimol/B1: 2.0874	Sterimol/B2: 2.37723	Sterimol/B3: 2.37864
Sterimol/B4: 7.28362	Sterimol/L: 14.5172

Surface and Volume Properties
Accessible surface: 478.106	Positive charged surface: 268.571	Negative charged surface: 209.535	Volume: 235.375
Hydrophobic surface: 318.467	Hydrophilic surface: 159.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02567213
OTAVA-ZINC01921676