MMsINC Database Search


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MMsINC code: MMs03099251

Type: Ionized
Formula: C₁₁H₉N₂O₂-

SMILES:

O=C([O-])C(N)c1cc2c(nccc2)cc1

InChI:

InChI=1/C11H10N2O2/c12-10(11(14)15)8-3-4-9-7(6-8)2-1-5-13-9/h1-6,10H,12H2,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8399 kcal/mol

Physical Properties
Molecular Weight: 201.205 g/mol	logS: -1.89463	SlogP: 0.08	Reactive groups: 0

Topological Properties
Globularity: 0.0646196	Sterimol/B1: 3.10422	Sterimol/B2: 3.34146	Sterimol/B3: 3.98912
Sterimol/B4: 5.09516	Sterimol/L: 12.653

Surface and Volume Properties
Accessible surface: 386.737	Positive charged surface: 208.446	Negative charged surface: 172.522	Volume: 186.5
Hydrophobic surface: 232.971	Hydrophilic surface: 153.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03099250
PUBCHEM-ZINC04202971