MMsINC Database Search


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MMsINC code: MMs03551492

Type: Neutral
Formula: C₁₇H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3C(C)c1ccccc1)C)C

InChI:

InChI=1/C17H17N5O2/c1-10-9-21-13-14(20(3)17(24)19-15(13)23)18-16(21)22(10)11(2)12-7-5-4-6-8-12/h4-9,11H,1-3H3,(H,19,23,24)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7943 kcal/mol

Physical Properties
Molecular Weight: 324.364 g/mol	logS: -3.86532	SlogP: 1.86772	Reactive groups: 0

Topological Properties
Globularity: 0.161142	Sterimol/B1: 2.1725	Sterimol/B2: 3.51622	Sterimol/B3: 4.69687
Sterimol/B4: 8.57831	Sterimol/L: 13.8498

Surface and Volume Properties
Accessible surface: 534.679	Positive charged surface: 359.338	Negative charged surface: 175.341	Volume: 302.5
Hydrophobic surface: 355.851	Hydrophilic surface: 178.828

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

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.