MMsINC Database Search


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MMsINC code: MMs03780625

Type: Neutral
Formula: C₁₇H₁₉N₆+

SMILES:

[n+]12cc(n(c1cc(cc2)C)C)-c1ccc(cc1)\C=N\N=C(N)N

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)=67.3431 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -4.87935	SlogP: 1.70572	Reactive groups: 0

Topological Properties
Globularity: 0.0066853	Sterimol/B1: 2.48839	Sterimol/B2: 2.53413	Sterimol/B3: 2.64551
Sterimol/B4: 6.02667	Sterimol/L: 19.7455

Surface and Volume Properties
Accessible surface: 580.438	Positive charged surface: 427.211	Negative charged surface: 153.227	Volume: 305.625
Hydrophobic surface: 339.193	Hydrophilic surface: 241.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.