MMsINC Database Search


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MMsINC code: MMs02107112

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O(c1ccc(-n2cccc2)cc1)c1ncccn1

InChI:

InChI=1/C14H11N3O/c1-2-11-17(10-1)12-4-6-13(7-5-12)18-14-15-8-3-9-16-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3609 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.83328	SlogP: 3.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0581624	Sterimol/B1: 2.43474	Sterimol/B2: 3.38474	Sterimol/B3: 3.46571
Sterimol/B4: 5.39209	Sterimol/L: 15.4547

Surface and Volume Properties
Accessible surface: 463.912	Positive charged surface: 263.238	Negative charged surface: 200.674	Volume: 229.25
Hydrophobic surface: 394.552	Hydrophilic surface: 69.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.