MMsINC Database Search


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MMsINC code: MMs02919199

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cnn(CC)c1C

InChI:

InChI=1/C15H18N4O2/c1-4-19-10(2)14(9-16-19)15(21)18-13-7-5-12(6-8-13)17-11(3)20/h5-9H,4H2,1-3H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6362 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.53497	SlogP: 2.68852	Reactive groups: 0

Topological Properties
Globularity: 0.0353598	Sterimol/B1: 2.08385	Sterimol/B2: 3.89166	Sterimol/B3: 4.11779
Sterimol/B4: 4.40874	Sterimol/L: 18.5506

Surface and Volume Properties
Accessible surface: 548.629	Positive charged surface: 360.948	Negative charged surface: 187.681	Volume: 281
Hydrophobic surface: 419.811	Hydrophilic surface: 128.818

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.