MMsINC Database Search


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MMsINC code: MMs03781252

Type: Neutral
Formula: C₁₇H₁₉N₆+

SMILES:

[n+]12cc(n(c1ccc(c2)C)C)-c1ccc(cc1)\C=N\N=C(N)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3455 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -4.5659	SlogP: 1.70572	Reactive groups: 0

Topological Properties
Globularity: 0.00727878	Sterimol/B1: 2.14323	Sterimol/B2: 2.9299	Sterimol/B3: 3.92684
Sterimol/B4: 5.11019	Sterimol/L: 19.9116

Surface and Volume Properties
Accessible surface: 583.164	Positive charged surface: 423.921	Negative charged surface: 159.243	Volume: 305.25
Hydrophobic surface: 345.145	Hydrophilic surface: 238.019

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.