MMsINC Database Search


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MMsINC code: MMs03215347

Type: Neutral
Formula: C₁₇H₁₉N₆+

SMILES:

[n+]1(c2c(n(c1)Cc1ccc(cc1)\C=N\N=C(N)N)cccc2)C

InChI:

InChI=1/C17H19N6/c1-22-12-23(16-5-3-2-4-15(16)22)11-14-8-6-13(7-9-14)10-20-21-17(18)19/h2-10,12H,11H2,1H3,(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)=42.59 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -3.86945	SlogP: 1.747	Reactive groups: 0

Topological Properties
Globularity: 0.0851972	Sterimol/B1: 2.43305	Sterimol/B2: 3.69344	Sterimol/B3: 5.98513
Sterimol/B4: 6.61391	Sterimol/L: 16.9277

Surface and Volume Properties
Accessible surface: 584.888	Positive charged surface: 423.129	Negative charged surface: 161.759	Volume: 304.625
Hydrophobic surface: 355.297	Hydrophilic surface: 229.591

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.