MMsINC Database Search


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MMsINC code: MMs00760217

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

o1cccc1C(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C18H14N4O3/c1-24-15-6-5-12(14-11-22-8-3-7-19-18(22)21-14)10-13(15)20-17(23)16-4-2-9-25-16/h2-11H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8185 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -5.23022	SlogP: 3.5906	Reactive groups: 0

Topological Properties
Globularity: 0.00876226	Sterimol/B1: 1.969	Sterimol/B2: 2.52104	Sterimol/B3: 2.59773
Sterimol/B4: 10.3274	Sterimol/L: 17.4496

Surface and Volume Properties
Accessible surface: 581.432	Positive charged surface: 352.603	Negative charged surface: 228.829	Volume: 304.5
Hydrophobic surface: 438.574	Hydrophilic surface: 142.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.