MMsINC Database Search


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MMsINC code: MMs00480635

Type: Ionized
Formula: C₁₃H₈N₃O₂-

SMILES:

O=C([O-])c1c2[nH]c(nc2ccc1)-c1ccncc1

InChI:

InChI=1/C13H9N3O2/c17-13(18)9-2-1-3-10-11(9)16-12(15-10)8-4-6-14-7-5-8/h1-7H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5317 kcal/mol

Physical Properties
Molecular Weight: 238.226 g/mol	logS: -3.46195	SlogP: 0.9884	Reactive groups: 0

Topological Properties
Globularity: 4.8143e-07	Sterimol/B1: 2.09807	Sterimol/B2: 2.10076	Sterimol/B3: 3.14469
Sterimol/B4: 6.21594	Sterimol/L: 13.1556

Surface and Volume Properties
Accessible surface: 430.265	Positive charged surface: 238.284	Negative charged surface: 191.98	Volume: 216.125
Hydrophobic surface: 304.203	Hydrophilic surface: 126.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00480634
AURORAFEINCHEMIE-ZINC06740852