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MMsINC code: MMs02470267

Type: Tautomer
Formula: C₁₇H₁₉N₆+

SMILES:

[n+]1(c2n(cc1-c1ccc(cc1)\C=N/NC(N)=N)C=CC(=C2)C)C

InChI:

InChI=1/C17H19N6/c1-12-7-8-23-11-15(22(2)16(23)9-12)14-5-3-13(4-6-14)10-20-21-17(18)19/h3-11H,1-2H3,(H4,18,19,21)/q+1/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.442 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -3.74426	SlogP: 2.04337	Reactive groups: 0

Topological Properties
Globularity: 0.0107748	Sterimol/B1: 2.49501	Sterimol/B2: 2.52341	Sterimol/B3: 3.33482
Sterimol/B4: 6.55403	Sterimol/L: 17.8029

Surface and Volume Properties
Accessible surface: 563.873	Positive charged surface: 407.734	Negative charged surface: 156.138	Volume: 304.75
Hydrophobic surface: 326.79	Hydrophilic surface: 237.083

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs02470266
NCID-ZINC05520056