MMsINC Database Search


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MMsINC code: MMs03909188

Type: Ionized
Formula: C₁₀H₉N₄O₆-

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C/C=N\N(CC(=O)[O-])C(=O)N

InChI:

InChI=1/C10H10N4O6/c11-10(17)13(6-9(15)16)12-5-1-2-7-3-4-8(20-7)14(18)19/h1-5H,6H2,(H2,11,17)(H,15,16)/p-1/b2-1-,12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0401 kcal/mol

Physical Properties
Molecular Weight: 281.204 g/mol	logS: -3.22664	SlogP: -0.6826	Reactive groups: 0

Topological Properties
Globularity: 0.157358	Sterimol/B1: 2.67645	Sterimol/B2: 4.40588	Sterimol/B3: 4.55694
Sterimol/B4: 5.92033	Sterimol/L: 13.5259

Surface and Volume Properties
Accessible surface: 485.543	Positive charged surface: 218.201	Negative charged surface: 267.342	Volume: 228.875
Hydrophobic surface: 176.079	Hydrophilic surface: 309.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03909187
PUBCHEM-ZINC07000124