MMsINC Database Search


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MMsINC code: MMs03544607

Type: Neutral
Formula: C₁₈H₁₈N₅O+

SMILES:

O=C(NCCC[n+]1cc[nH]c1)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C18H17N5O/c24-18(20-6-3-8-23-9-7-19-12-23)16-10-14-13-4-1-2-5-15(13)22-17(14)11-21-16/h1-2,4-5,7,9-12H,3,6,8H2,(H2,20,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0435 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -3.03232	SlogP: 2.4182	Reactive groups: 0

Topological Properties
Globularity: 0.0170826	Sterimol/B1: 2.56665	Sterimol/B2: 3.58232	Sterimol/B3: 3.59041
Sterimol/B4: 5.87527	Sterimol/L: 20.3243

Surface and Volume Properties
Accessible surface: 602.614	Positive charged surface: 442.153	Negative charged surface: 149.604	Volume: 311
Hydrophobic surface: 413.669	Hydrophilic surface: 188.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.