MMsINC Database Search


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MMsINC code: MMs02198733

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O1CCN(CC1)c1nnc(c2[nH]cnc12)-c1ccccc1

InChI:

InChI=1/C15H15N5O/c1-2-4-11(5-3-1)12-13-14(17-10-16-13)15(19-18-12)20-6-8-21-9-7-20/h1-5,10H,6-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.126 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -3.46459	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.0333913	Sterimol/B1: 2.83844	Sterimol/B2: 3.2162	Sterimol/B3: 3.43394
Sterimol/B4: 6.17542	Sterimol/L: 15.2687

Surface and Volume Properties
Accessible surface: 494.573	Positive charged surface: 351.122	Negative charged surface: 138.73	Volume: 262.875
Hydrophobic surface: 403.742	Hydrophilic surface: 90.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.