MMsINC Database Search


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MMsINC code: MMs01734287

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C16H17N5O/c1-9-7-10(2)18-15(17-9)21-16-19-11(3)13-6-5-12(22-4)8-14(13)20-16/h5-8H,1-4H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0263 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.85163	SlogP: 3.09726	Reactive groups: 0

Topological Properties
Globularity: 0.0111043	Sterimol/B1: 2.51204	Sterimol/B2: 2.51325	Sterimol/B3: 2.58652
Sterimol/B4: 8.84913	Sterimol/L: 15.3555

Surface and Volume Properties
Accessible surface: 541.569	Positive charged surface: 374.056	Negative charged surface: 162.203	Volume: 287.125
Hydrophobic surface: 447.285	Hydrophilic surface: 94.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.