MMsINC Database Search


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MMsINC code: MMs03546824

Type: Ionized
Formula: C₁₂H₁₀N₃O₃-

SMILES:

O=C([O-])C1N(N=O)Cc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C12H11N3O3/c16-12(17)11-5-8-7-3-1-2-4-9(7)13-10(8)6-15(11)14-18/h1-4,11,13H,5-6H2,(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5261 kcal/mol

Physical Properties
Molecular Weight: 244.23 g/mol	logS: -2.44171	SlogP: 0.59227	Reactive groups: 0

Topological Properties
Globularity: 0.0600646	Sterimol/B1: 2.9419	Sterimol/B2: 3.15735	Sterimol/B3: 3.50999
Sterimol/B4: 5.51418	Sterimol/L: 13.3019

Surface and Volume Properties
Accessible surface: 429.592	Positive charged surface: 205.075	Negative charged surface: 219.111	Volume: 212.875
Hydrophobic surface: 305.109	Hydrophilic surface: 124.483

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

MMs03546823
PUBCHEM-ZINC06117786