MMsINC Database Search


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MMsINC code: MMs03546749

Type: Ionized
Formula: C₁₁H₉N₂O₄-

SMILES:

OC(Cc1c2c(n(N=O)c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C11H10N2O4/c14-10(11(15)16)5-7-6-13(12-17)9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4081 kcal/mol

Physical Properties
Molecular Weight: 233.203 g/mol	logS: -2.19691	SlogP: -0.17593	Reactive groups: 0

Topological Properties
Globularity: 0.0599305	Sterimol/B1: 2.56405	Sterimol/B2: 2.8833	Sterimol/B3: 2.96856
Sterimol/B4: 7.93835	Sterimol/L: 12.4161

Surface and Volume Properties
Accessible surface: 414.182	Positive charged surface: 171.239	Negative charged surface: 238.511	Volume: 198.75
Hydrophobic surface: 280.736	Hydrophilic surface: 133.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03546748
PUBCHEM-ZINC06117726