MMsINC Database Search


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MMsINC code: MMs02614408

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

OCCCNc1nc(nc(c1)-c1ncccc1)-c1ccncc1

InChI:

InChI=1/C17H17N5O/c23-11-3-8-20-16-12-15(14-4-1-2-7-19-14)21-17(22-16)13-5-9-18-10-6-13/h1-2,4-7,9-10,12,23H,3,8,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0165 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.92805	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.00927924	Sterimol/B1: 2.37306	Sterimol/B2: 2.37781	Sterimol/B3: 3.37648
Sterimol/B4: 11.1321	Sterimol/L: 16.6001

Surface and Volume Properties
Accessible surface: 579.737	Positive charged surface: 418.209	Negative charged surface: 155.993	Volume: 301.125
Hydrophobic surface: 436.648	Hydrophilic surface: 143.089

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.