MMsINC Database Search


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MMsINC code: MMs02614442

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

OCCCNc1nc(nc(c1)-c1cccnc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5144 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.95925	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.0093308	Sterimol/B1: 2.37485	Sterimol/B2: 2.3755	Sterimol/B3: 3.29073
Sterimol/B4: 11.0533	Sterimol/L: 16.5192

Surface and Volume Properties
Accessible surface: 571.241	Positive charged surface: 411.843	Negative charged surface: 148.327	Volume: 298.125
Hydrophobic surface: 430.61	Hydrophilic surface: 140.631

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.