MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02144342

Type: Ionized
Formula: C₇H₃ClN₃O₂-

SMILES:

ClC1=Nn2cc(nc2C=C1)C(=O)[O-]

InChI:

InChI=1/C7H4ClN3O2/c8-5-1-2-6-9-4(7(12)13)3-11(6)10-5/h1-3H,(H,12,13)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6922 kcal/mol

Physical Properties
Molecular Weight: 196.573 g/mol	logS: -2.0852	SlogP: -0.3262	Reactive groups: 0

Topological Properties
Globularity: 1.11051e-08	Sterimol/B1: 2.09746	Sterimol/B2: 2.09747	Sterimol/B3: 2.56732
Sterimol/B4: 5.28613	Sterimol/L: 11.6056

Surface and Volume Properties
Accessible surface: 345.901	Positive charged surface: 105.381	Negative charged surface: 240.52	Volume: 152.875
Hydrophobic surface: 116.642	Hydrophilic surface: 229.259

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

search links for this molecule:

Parent related molecule:

MMs02144341
MAYBRIDGE-ZINC00161976