MMsINC Database Search


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MMsINC code: MMs03389407

Type: Neutral
Formula: C₁₇H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1CC)C)C

InChI:

InChI=1/C17H17N5O2/c1-4-11-7-5-6-8-12(11)22-10(2)9-21-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h5-9H,4H2,1-3H3,(H,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.601 kcal/mol

Physical Properties
Molecular Weight: 324.364 g/mol	logS: -4.26976	SlogP: 1.71449	Reactive groups: 0

Topological Properties
Globularity: 0.182193	Sterimol/B1: 2.52128	Sterimol/B2: 3.37448	Sterimol/B3: 6.50379
Sterimol/B4: 6.91893	Sterimol/L: 14.2357

Surface and Volume Properties
Accessible surface: 543.87	Positive charged surface: 374.593	Negative charged surface: 169.277	Volume: 302.5
Hydrophobic surface: 357.709	Hydrophilic surface: 186.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.