MMsINC Database Search


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MMsINC code: MMs02614400

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

OCCCNc1nc(nc(c1)-c1ncccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7774 kcal/mol

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

Topological Properties
Globularity: 0.00932606	Sterimol/B1: 2.3733	Sterimol/B2: 2.37736	Sterimol/B3: 3.30263
Sterimol/B4: 11.0204	Sterimol/L: 16.532

Surface and Volume Properties
Accessible surface: 580.288	Positive charged surface: 416.964	Negative charged surface: 157.788	Volume: 299.375
Hydrophobic surface: 438.35	Hydrophilic surface: 141.938

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.