MMsINC Database Search


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MMsINC code: MMs00003631

Type: Ionized
Formula: C₁₀H₇N₂O₃-

SMILES:

O=C1c2ccc(nc2NC=C1C(=O)[O-])C

InChI:

InChI=1/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4H,1H3,(H,14,15)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9591 kcal/mol

Physical Properties
Molecular Weight: 203.177 g/mol	logS: -1.54005	SlogP: -0.36798	Reactive groups: 1

Topological Properties
Globularity: 0.0193411	Sterimol/B1: 2.70745	Sterimol/B2: 2.79037	Sterimol/B3: 3.28538
Sterimol/B4: 4.80701	Sterimol/L: 12.44

Surface and Volume Properties
Accessible surface: 383.114	Positive charged surface: 193.637	Negative charged surface: 189.477	Volume: 176.75
Hydrophobic surface: 202.267	Hydrophilic surface: 180.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00003630
ACROSORGANICS-ZINC00065296