MMsINC Database Search


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MMsINC code: MMs03106537

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1C)NCC)CCc1ccccc1

InChI:

InChI=1/C17H19N5O/c1-3-18-17-19-11-14-15(21-17)22(16(23)12(2)20-14)10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8881 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.86172	SlogP: 2.59007	Reactive groups: 0

Topological Properties
Globularity: 0.030077	Sterimol/B1: 2.18184	Sterimol/B2: 2.6737	Sterimol/B3: 2.84612
Sterimol/B4: 11.0548	Sterimol/L: 14.8149

Surface and Volume Properties
Accessible surface: 579.079	Positive charged surface: 403.199	Negative charged surface: 175.88	Volume: 303.5
Hydrophobic surface: 462.643	Hydrophilic surface: 116.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.