MMsINC Database Search


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MMsINC code: MMs01436274

Type: Neutral
Formula: C₁₄H₁₀N₄O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1nccnc1

InChI:

InChI=1/C14H10N4O/c19-14(13-9-15-7-8-17-13)18-12-5-1-4-11-10(12)3-2-6-16-11/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.105 kcal/mol

Physical Properties
Molecular Weight: 250.261 g/mol	logS: -1.58005	SlogP: 2.2771	Reactive groups: 0

Topological Properties
Globularity: 0.0116773	Sterimol/B1: 2.25355	Sterimol/B2: 2.55358	Sterimol/B3: 2.90088
Sterimol/B4: 7.44935	Sterimol/L: 14.4531

Surface and Volume Properties
Accessible surface: 457.604	Positive charged surface: 313.543	Negative charged surface: 138.526	Volume: 232.25
Hydrophobic surface: 370.721	Hydrophilic surface: 86.883

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.