MMsINC Database Search


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MMsINC code: MMs02362981

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(CC)c1ccc(NC(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C14H14N4O2/c1-2-12(19)10-4-6-11(7-5-10)17-14(20)18-13-15-8-3-9-16-13/h3-9H,2H2,1H3,(H2,15,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6665 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -3.27069	SlogP: 2.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0150795	Sterimol/B1: 2.60885	Sterimol/B2: 3.07384	Sterimol/B3: 3.43732
Sterimol/B4: 4.93174	Sterimol/L: 18.113

Surface and Volume Properties
Accessible surface: 513.185	Positive charged surface: 353.91	Negative charged surface: 159.275	Volume: 253.875
Hydrophobic surface: 361.529	Hydrophilic surface: 151.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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.