MMsINC Database Search


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MMsINC code: MMs01764841

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O1CCN(CC1)C1=Nc2nc(cn2N=C1C)-c1ccccc1

InChI:

InChI=1/C16H17N5O/c1-12-15(20-7-9-22-10-8-20)18-16-17-14(11-21(16)19-12)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.174 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.05662	SlogP: 2.1499	Reactive groups: 0

Topological Properties
Globularity: 0.046937	Sterimol/B1: 2.4265	Sterimol/B2: 3.57065	Sterimol/B3: 3.59187
Sterimol/B4: 7.12564	Sterimol/L: 16.2926

Surface and Volume Properties
Accessible surface: 536.282	Positive charged surface: 357.237	Negative charged surface: 179.045	Volume: 285
Hydrophobic surface: 432.486	Hydrophilic surface: 103.796

Pharmacophoric Properties
Hydrogen bond donors: 0	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.