MMsINC Database Search


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MMsINC code: MMs02685685

Type: Tautomer
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C(Nc1n(ncc1)-c1ccccc1)\C=C(\O)/C

InChI:

InChI=1/C13H13N3O2/c1-10(17)9-13(18)15-12-7-8-14-16(12)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,15,18)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9418 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.2394	SlogP: 2.2726	Reactive groups: 0

Topological Properties
Globularity: 0.0261221	Sterimol/B1: 2.59754	Sterimol/B2: 2.8857	Sterimol/B3: 4.58505
Sterimol/B4: 5.80897	Sterimol/L: 14.274

Surface and Volume Properties
Accessible surface: 465.444	Positive charged surface: 264.477	Negative charged surface: 200.967	Volume: 231.125
Hydrophobic surface: 384.623	Hydrophilic surface: 80.821

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

search links for this molecule:

Parent related molecule:

MMs02685681
PUBCHEM-ZINC00449018