MMsINC Database Search


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MMsINC code: MMs01183826

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)c1ccccc1)c1n(nc(c1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.77 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.57639	SlogP: 3.31432	Reactive groups: 0

Topological Properties
Globularity: 0.12341	Sterimol/B1: 2.66705	Sterimol/B2: 2.90621	Sterimol/B3: 4.40585
Sterimol/B4: 7.10169	Sterimol/L: 14.4365

Surface and Volume Properties
Accessible surface: 545.506	Positive charged surface: 358.626	Negative charged surface: 186.88	Volume: 301.375
Hydrophobic surface: 436.17	Hydrophilic surface: 109.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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.