MMsINC Database Search


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MMsINC code: MMs03204892

Type: Tautomer
Formula: C₁₂H₉N₃O

SMILES:

Oc1ccccc1-c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C12H9N3O/c16-11-4-2-1-3-8(11)12-14-9-5-6-13-7-10(9)15-12/h1-7,13,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7394 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.87015	SlogP: 2.2821	Reactive groups: 0

Topological Properties
Globularity: 0.00235426	Sterimol/B1: 2.12627	Sterimol/B2: 2.20108	Sterimol/B3: 2.6219
Sterimol/B4: 5.4106	Sterimol/L: 13.688

Surface and Volume Properties
Accessible surface: 414.282	Positive charged surface: 218.527	Negative charged surface: 190.219	Volume: 200
Hydrophobic surface: 319.757	Hydrophilic surface: 94.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs03204891
PUBCHEM-ZINC05117309