MMsINC Database Search


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MMsINC code: MMs01075044

Type: Ionized
Formula: C₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(NCC)cc1

InChI:

InChI=1/C9H12N2O2/c1-2-11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2,10H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1134 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -1.45928	SlogP: 0.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0178032	Sterimol/B1: 2.42114	Sterimol/B2: 2.42338	Sterimol/B3: 3.77769
Sterimol/B4: 4.71051	Sterimol/L: 12.8663

Surface and Volume Properties
Accessible surface: 377.585	Positive charged surface: 229.504	Negative charged surface: 148.08	Volume: 173.625
Hydrophobic surface: 202.059	Hydrophilic surface: 175.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01075043
CHEMSTAR-ZINC00406642