MMsINC Database Search


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MMsINC code: MMs01010494

Type: Neutral
Formula: C₁₇H₂₁N₆+

SMILES:

[NH+]1(CCN(CC1)C=1n2nc(nc2N=C(C=1)C)-c1ccccc1)C

InChI:

InChI=1/C17H20N6/c1-13-12-15(22-10-8-21(2)9-11-22)23-17(18-13)19-16(20-23)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.971 kcal/mol

Physical Properties
Molecular Weight: 309.397 g/mol	logS: -4.32419	SlogP: 0.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0645483	Sterimol/B1: 2.15566	Sterimol/B2: 3.0116	Sterimol/B3: 3.92129
Sterimol/B4: 11.2354	Sterimol/L: 13.8297

Surface and Volume Properties
Accessible surface: 570.599	Positive charged surface: 414.799	Negative charged surface: 155.801	Volume: 310.5
Hydrophobic surface: 450.719	Hydrophilic surface: 119.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01010495
CHEMDIV-ZINC06748173