MMsINC Database Search


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MMsINC code: MMs00067919

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

Oc1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C14H11N3O/c18-11-7-5-10(6-8-11)17-14-12-3-1-2-4-13(12)15-9-16-14/h1-9,18H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4949 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.70405	SlogP: 3.079	Reactive groups: 0

Topological Properties
Globularity: 0.0212629	Sterimol/B1: 2.29157	Sterimol/B2: 2.47748	Sterimol/B3: 2.96082
Sterimol/B4: 6.45626	Sterimol/L: 14.7657

Surface and Volume Properties
Accessible surface: 445.078	Positive charged surface: 268.45	Negative charged surface: 171.221	Volume: 225.5
Hydrophobic surface: 321.089	Hydrophilic surface: 123.989

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

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Ions/Tautomers related molecules: no related molecules available.