MMsINC Database Search


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MMsINC code: MMs01529371

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1n(cnc1)-c1ccccc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)9-6-11-7-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.729 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -2.08974	SlogP: 0.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0293802	Sterimol/B1: 2.34367	Sterimol/B2: 3.25569	Sterimol/B3: 3.84569
Sterimol/B4: 4.51077	Sterimol/L: 11.4341

Surface and Volume Properties
Accessible surface: 359.424	Positive charged surface: 185.005	Negative charged surface: 174.419	Volume: 174.25
Hydrophobic surface: 254.666	Hydrophilic surface: 104.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01529370
ENAMINE-ZINC03888358