MMsINC Database Search


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MMsINC code: MMs02738359

Type: Ionized
Formula: C₁₄H₁₀N₃O₂-

SMILES:

O=C([O-])c1cc(Nc2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0338 kcal/mol

Physical Properties
Molecular Weight: 252.253 g/mol	logS: -4.25649	SlogP: 1.67	Reactive groups: 0

Topological Properties
Globularity: 2.46152e-07	Sterimol/B1: 2.09872	Sterimol/B2: 2.09946	Sterimol/B3: 3.74551
Sterimol/B4: 4.76784	Sterimol/L: 16.1742

Surface and Volume Properties
Accessible surface: 464.866	Positive charged surface: 239.552	Negative charged surface: 225.314	Volume: 232.625
Hydrophobic surface: 307.281	Hydrophilic surface: 157.585

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02738358
PUBCHEM-ZINC00795938