MMsINC Database Search


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MMsINC code: MMs03580229

Type: Neutral
Formula: C₁₇H₁₈N₅O+

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CCC[n+]1cc[nH]c1

InChI:

InChI=1/C17H17N5O/c1-12-3-4-13-14(9-12)20-16-15(13)19-11-22(17(16)23)7-2-6-21-8-5-18-10-21/h3-5,8-11H,2,6-7H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7425 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -3.36843	SlogP: 2.56422	Reactive groups: 0

Topological Properties
Globularity: 0.0618773	Sterimol/B1: 3.16287	Sterimol/B2: 3.37097	Sterimol/B3: 4.46587
Sterimol/B4: 5.28392	Sterimol/L: 17.8413

Surface and Volume Properties
Accessible surface: 571.566	Positive charged surface: 424.708	Negative charged surface: 142.095	Volume: 296.75
Hydrophobic surface: 367.204	Hydrophilic surface: 204.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.