MMsINC Database Search


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MMsINC code: MMs00202912

Type: Neutral
Formula: C₁₀H₁₂N₃+

SMILES:

[nH+]1cc(n(C)c1N)-c1ccccc1

InChI:

InChI=1/C10H11N3/c1-13-9(7-12-10(13)11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.4593 kcal/mol

Physical Properties
Molecular Weight: 174.227 g/mol	logS: -2.57652	SlogP: 1.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0871645	Sterimol/B1: 2.1412	Sterimol/B2: 2.18276	Sterimol/B3: 3.63387
Sterimol/B4: 5.86491	Sterimol/L: 12.2958

Surface and Volume Properties
Accessible surface: 384.069	Positive charged surface: 293.196	Negative charged surface: 90.8727	Volume: 180.875
Hydrophobic surface: 239.412	Hydrophilic surface: 144.657

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

MMs00202913
ASINEX-ZINC00873772