MMsINC Database Search


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MMsINC code: MMs03392425

Type: Neutral
Formula: C₁₇H₁₈N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4438 kcal/mol

Physical Properties
Molecular Weight: 324.364 g/mol	logS: -3.64855	SlogP: 1.80274	Reactive groups: 0

Topological Properties
Globularity: 0.0997444	Sterimol/B1: 2.20679	Sterimol/B2: 4.84497	Sterimol/B3: 5.48063
Sterimol/B4: 6.23184	Sterimol/L: 15.2544

Surface and Volume Properties
Accessible surface: 553.163	Positive charged surface: 404.37	Negative charged surface: 148.793	Volume: 305.25
Hydrophobic surface: 430.655	Hydrophilic surface: 122.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.