MMsINC Database Search


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MMsINC code: MMs01433153

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(Nc1cc(NC(C(C#N)C#N)=C)ccc1)C

InChI:

InChI=1/C13H12N4O/c1-9(11(7-14)8-15)16-12-4-3-5-13(6-12)17-10(2)18/h3-6,11,16H,1H2,2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.026 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -2.46379	SlogP: 2.23397	Reactive groups: 1

Topological Properties
Globularity: 0.0684088	Sterimol/B1: 3.23747	Sterimol/B2: 3.866	Sterimol/B3: 4.38808
Sterimol/B4: 6.81785	Sterimol/L: 13.8419

Surface and Volume Properties
Accessible surface: 487.56	Positive charged surface: 254.618	Negative charged surface: 232.943	Volume: 235.375
Hydrophobic surface: 252.397	Hydrophilic surface: 235.163

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.