MMsINC Database Search


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MMsINC code: MMs02469179

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1cc2c(nc(cc2)C(=N)CC#N)cc1

InChI:

InChI=1/C13H11N3O/c1-17-10-3-5-12-9(8-10)2-4-13(16-12)11(15)6-7-14/h2-5,8,15H,6H2,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1534 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.94168	SlogP: 2.52495	Reactive groups: 1

Topological Properties
Globularity: 0.00935264	Sterimol/B1: 2.37464	Sterimol/B2: 2.37701	Sterimol/B3: 3.30796
Sterimol/B4: 5.14816	Sterimol/L: 16.0594

Surface and Volume Properties
Accessible surface: 449.841	Positive charged surface: 280.269	Negative charged surface: 164.037	Volume: 219.375
Hydrophobic surface: 297.446	Hydrophilic surface: 152.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.