MMsINC Database Search


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MMsINC code: MMs01222141

Type: Neutral
Formula: C₁₆H₁₈N₇+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H17N7/c1-2-6-14(7-3-1)23-16(18-19-20-23)22-12-10-21(11-13-22)15-8-4-5-9-17-15/h1-9H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.84 kcal/mol

Physical Properties
Molecular Weight: 308.369 g/mol	logS: -2.4818	SlogP: 0.803	Reactive groups: 0

Topological Properties
Globularity: 0.10225	Sterimol/B1: 2.49586	Sterimol/B2: 2.98964	Sterimol/B3: 4.42864
Sterimol/B4: 7.85089	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 536.068	Positive charged surface: 331.686	Negative charged surface: 169.807	Volume: 300.375
Hydrophobic surface: 425.127	Hydrophilic surface: 110.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01222142
ENAMINE-ZINC00038130