MMsINC Database Search


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MMsINC code: MMs03394906

Type: Ionized
Formula: C₁₀H₁₁N₂O₂-

SMILES:

O=C([O-])C1(N)CCCc2ncccc12

InChI:

InChI=1/C10H12N2O2/c11-10(9(13)14)5-1-4-8-7(10)3-2-6-12-8/h2-3,6H,1,4-5,11H2,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4591 kcal/mol

Physical Properties
Molecular Weight: 191.21 g/mol	logS: -0.78828	SlogP: -0.36673	Reactive groups: 0

Topological Properties
Globularity: 0.186579	Sterimol/B1: 3.41208	Sterimol/B2: 3.96175	Sterimol/B3: 3.98597
Sterimol/B4: 5.24944	Sterimol/L: 10.0479

Surface and Volume Properties
Accessible surface: 367.847	Positive charged surface: 234.513	Negative charged surface: 133.334	Volume: 178.75
Hydrophobic surface: 239.806	Hydrophilic surface: 128.041

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:

MMs03394905
PUBCHEM-ZINC05813801