MMsINC Database Search


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MMsINC code: MMs01178743

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)CCc1ccccc1)c1n[nH]c(c1)C

InChI:

InChI=1/C17H19N5O/c1-13-11-15(21-20-13)17(23)22(12-16-18-8-9-19-16)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1959 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.36068	SlogP: 2.59269	Reactive groups: 0

Topological Properties
Globularity: 0.117722	Sterimol/B1: 2.18233	Sterimol/B2: 3.3685	Sterimol/B3: 4.11491
Sterimol/B4: 11.361	Sterimol/L: 14.1345

Surface and Volume Properties
Accessible surface: 571.478	Positive charged surface: 365.416	Negative charged surface: 206.061	Volume: 304.125
Hydrophobic surface: 437.79	Hydrophilic surface: 133.688

Pharmacophoric Properties
Hydrogen bond donors: 4	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.