MMsINC Database Search


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MMsINC code: MMs02346070

Type: Ionized
Formula: C₁₀H₁₀NO₂-

SMILES:

O=C([O-])Cc1c2NCCc2ccc1

InChI:

InChI=1/C10H11NO2/c12-9(13)6-8-3-1-2-7-4-5-11-10(7)8/h1-3,11H,4-6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3287 kcal/mol

Physical Properties
Molecular Weight: 176.195 g/mol	logS: -1.65653	SlogP: -0.05306	Reactive groups: 0

Topological Properties
Globularity: 0.0836331	Sterimol/B1: 2.57	Sterimol/B2: 2.98009	Sterimol/B3: 3.19049
Sterimol/B4: 6.85907	Sterimol/L: 9.97097

Surface and Volume Properties
Accessible surface: 361.865	Positive charged surface: 221.969	Negative charged surface: 139.895	Volume: 168.875
Hydrophobic surface: 259.783	Hydrophilic surface: 102.082

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

MMs02346069
NCID-ZINC01721217