MMsINC Database Search


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MMsINC code: MMs00548067

Type: Neutral
Formula: C₁₁H₁₅N₄+

SMILES:

[NH3+]C(C)c1cnn(c1C)-c1ncccc1

InChI:

InChI=1/C11H14N4/c1-8(12)10-7-14-15(9(10)2)11-5-3-4-6-13-11/h3-8H,12H2,1-2H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8124 kcal/mol

Physical Properties
Molecular Weight: 203.269 g/mol	logS: -0.87304	SlogP: 0.97412	Reactive groups: 0

Topological Properties
Globularity: 0.0490664	Sterimol/B1: 2.01944	Sterimol/B2: 2.88387	Sterimol/B3: 3.41546
Sterimol/B4: 5.91174	Sterimol/L: 13.8176

Surface and Volume Properties
Accessible surface: 431.094	Positive charged surface: 320.777	Negative charged surface: 110.317	Volume: 212.875
Hydrophobic surface: 321.272	Hydrophilic surface: 109.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00548068
CHEMBLOCK-ZINC04343455