MMsINC Database Search


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MMsINC code: MMs03329778

Type: Ionized
Formula: C₁₀H₉N₂O₅-

SMILES:

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

InChI:

InChI=1/C10H10N2O5/c1-6(13)11-9(10(14)15)7-2-4-8(5-3-7)12(16)17/h2-5,9H,1H3,(H,11,13)(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6325 kcal/mol

Physical Properties
Molecular Weight: 237.191 g/mol	logS: -2.58489	SlogP: -0.3826	Reactive groups: 0

Topological Properties
Globularity: 0.202584	Sterimol/B1: 2.12006	Sterimol/B2: 3.47406	Sterimol/B3: 4.13133
Sterimol/B4: 7.04378	Sterimol/L: 12.3692

Surface and Volume Properties
Accessible surface: 425.803	Positive charged surface: 180.732	Negative charged surface: 245.071	Volume: 199.5
Hydrophobic surface: 216.499	Hydrophilic surface: 209.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03329777
PUBCHEM-ZINC05631877