MMsINC Database Search


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MMsINC code: MMs01120874

Type: Neutral
Formula: C₁₁H₈N₂O₃

SMILES:

o1cccc1C(O\N=C\c1ccncc1)=O

InChI:

InChI=1/C11H8N2O3/c14-11(10-2-1-7-15-10)16-13-8-9-3-5-12-6-4-9/h1-8H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1977 kcal/mol

Physical Properties
Molecular Weight: 216.196 g/mol	logS: -2.17565	SlogP: 1.8655	Reactive groups: 0

Topological Properties
Globularity: 2.90858e-07	Sterimol/B1: 2.09973	Sterimol/B2: 2.09987	Sterimol/B3: 3.86638
Sterimol/B4: 3.90648	Sterimol/L: 15.3297

Surface and Volume Properties
Accessible surface: 438.865	Positive charged surface: 262.423	Negative charged surface: 176.442	Volume: 198
Hydrophobic surface: 340.62	Hydrophilic surface: 98.245

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

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Ions/Tautomers related molecules: no related molecules available.