MMsINC Database Search


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

MMsINC code: MMs00904997

Type: Ionized
Formula: C₁₀H₉N₂O₂-

SMILES:

O=C([O-])C1N=C(NC1)c1ccccc1

InChI:

InChI=1/C10H10N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8176 kcal/mol

Physical Properties
Molecular Weight: 189.194 g/mol	logS: -2.03091	SlogP: -0.8451	Reactive groups: 0

Topological Properties
Globularity: 0.047372	Sterimol/B1: 2.96248	Sterimol/B2: 3.51983	Sterimol/B3: 3.79496
Sterimol/B4: 3.87886	Sterimol/L: 12.109

Surface and Volume Properties
Accessible surface: 384.794	Positive charged surface: 212.759	Negative charged surface: 172.035	Volume: 176.125
Hydrophobic surface: 245.705	Hydrophilic surface: 139.089

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

MMs00904996
CHEMDIV-ZINC03029661