MMsINC Database Search


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MMsINC code: MMs02694829

Type: Neutral
Formula: C₁₃H₁₀N₄O

SMILES:

Oc1cc(ccc1)-c1nc([nH]n1)-c1ncccc1

InChI:

InChI=1/C13H10N4O/c18-10-5-3-4-9(8-10)12-15-13(17-16-12)11-6-1-2-7-14-11/h1-8,18H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7787 kcal/mol

Physical Properties
Molecular Weight: 238.25 g/mol	logS: -3.70341	SlogP: 2.2393	Reactive groups: 0

Topological Properties
Globularity: 0.00156295	Sterimol/B1: 2.097	Sterimol/B2: 2.25259	Sterimol/B3: 2.90644
Sterimol/B4: 5.54629	Sterimol/L: 15.346

Surface and Volume Properties
Accessible surface: 457.572	Positive charged surface: 281.311	Negative charged surface: 176.26	Volume: 222.5
Hydrophobic surface: 324.849	Hydrophilic surface: 132.723

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.