MMsINC Database Search


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MMsINC code: MMs03523399

Type: Neutral
Formula: C₁₇H₁₉N₆O+

SMILES:

ON\N=C\N\N=C\c1ccc(cc1)-c1n(c2[n+](c1)ccc(c2)C)C

InChI:

InChI=1/C17H19N6O/c1-13-7-8-23-11-16(22(2)17(23)9-13)15-5-3-14(4-6-15)10-18-19-12-20-21-24/h3-12,21,24H,1-2H3,(H,19,20)/q+1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.594 kcal/mol

Physical Properties
Molecular Weight: 323.38 g/mol	logS: -4.61174	SlogP: 1.94402	Reactive groups: 0

Topological Properties
Globularity: 0.00550815	Sterimol/B1: 2.48881	Sterimol/B2: 2.50757	Sterimol/B3: 2.55994
Sterimol/B4: 6.2907	Sterimol/L: 21.9529

Surface and Volume Properties
Accessible surface: 614.768	Positive charged surface: 432.789	Negative charged surface: 181.979	Volume: 313.75
Hydrophobic surface: 357.221	Hydrophilic surface: 257.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.