MMsINC Database Search


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MMsINC code: MMs02112790

Type: Neutral
Formula: C₁₅H₁₁N₅O

SMILES:

O(C)c1ccc(cc1)-c1n(ncc1)-c1ncc(cn1)C#N

InChI:

InChI=1/C15H11N5O/c1-21-13-4-2-12(3-5-13)14-6-7-19-20(14)15-17-9-11(8-16)10-18-15/h2-7,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.507 kcal/mol

Physical Properties
Molecular Weight: 277.287 g/mol	logS: -3.83988	SlogP: 2.20958	Reactive groups: 0

Topological Properties
Globularity: 0.0370937	Sterimol/B1: 2.54993	Sterimol/B2: 3.32704	Sterimol/B3: 4.97724
Sterimol/B4: 7.78098	Sterimol/L: 13.9638

Surface and Volume Properties
Accessible surface: 492.694	Positive charged surface: 334.248	Negative charged surface: 158.446	Volume: 260
Hydrophobic surface: 354.248	Hydrophilic surface: 138.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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.