MMsINC Database Search


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MMsINC code: MMs02251716

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)c1ccc(N)cc1

InChI:

InChI=1/C10H12N2O3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,11H2,1H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5449 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -1.83539	SlogP: -0.863	Reactive groups: 0

Topological Properties
Globularity: 0.0556568	Sterimol/B1: 2.11645	Sterimol/B2: 3.62816	Sterimol/B3: 4.09617
Sterimol/B4: 4.19765	Sterimol/L: 13.5517

Surface and Volume Properties
Accessible surface: 413.125	Positive charged surface: 231.576	Negative charged surface: 181.549	Volume: 190.5
Hydrophobic surface: 210.012	Hydrophilic surface: 203.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02251715
NCID-ZINC01597995