MMsINC Database Search


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MMsINC code: MMs00129125

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H14N4O/c23-18(12-22-17-11-4-3-9-16(17)20-21-22)19-15-10-5-7-13-6-1-2-8-14(13)15/h1-11H,12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6737 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.92498	SlogP: 3.4896	Reactive groups: 0

Topological Properties
Globularity: 0.0832252	Sterimol/B1: 3.26084	Sterimol/B2: 3.33754	Sterimol/B3: 4.71874
Sterimol/B4: 6.45304	Sterimol/L: 16.0582

Surface and Volume Properties
Accessible surface: 536.838	Positive charged surface: 272.232	Negative charged surface: 254.249	Volume: 286.875
Hydrophobic surface: 450.546	Hydrophilic surface: 86.292

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