MMsINC Database Search


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MMsINC code: MMs00282977

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cccnc1

InChI:

InChI=1/C15H11N3O/c19-15(12-6-2-8-16-10-12)18-13-7-1-4-11-5-3-9-17-14(11)13/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1117 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -2.68527	SlogP: 2.8821	Reactive groups: 0

Topological Properties
Globularity: 0.0106513	Sterimol/B1: 2.24405	Sterimol/B2: 2.55743	Sterimol/B3: 2.81585
Sterimol/B4: 7.39602	Sterimol/L: 14.6675

Surface and Volume Properties
Accessible surface: 463.389	Positive charged surface: 295.903	Negative charged surface: 161.95	Volume: 236.875
Hydrophobic surface: 399.145	Hydrophilic surface: 64.244

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.