MMsINC Database Search


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MMsINC code: MMs00431419

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

o1cccc1CNc1nc(nn1C(=O)CC)-c1cccnc1

InChI:

InChI=1/C15H15N5O2/c1-2-13(21)20-15(17-10-12-6-4-8-22-12)18-14(19-20)11-5-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2286 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -3.81902	SlogP: 2.8618	Reactive groups: 0

Topological Properties
Globularity: 0.0336532	Sterimol/B1: 2.42973	Sterimol/B2: 3.05256	Sterimol/B3: 3.45393
Sterimol/B4: 10.2096	Sterimol/L: 16.2761

Surface and Volume Properties
Accessible surface: 561.424	Positive charged surface: 366.639	Negative charged surface: 194.785	Volume: 280.75
Hydrophobic surface: 438.313	Hydrophilic surface: 123.111

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.