MMsINC Database Search


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MMsINC code: MMs03495908

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

[N+](=NCC(C)c1ccccc1)=[N-]

InChI:

InChI=1/C9H11N3/c1-8(7-11-12-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2073 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -1.7878	SlogP: 3.1004	Reactive groups: 1

Topological Properties
Globularity: 0.152527	Sterimol/B1: 2.26803	Sterimol/B2: 3.48743	Sterimol/B3: 4.22187
Sterimol/B4: 4.92412	Sterimol/L: 12.4472

Surface and Volume Properties
Accessible surface: 367.544	Positive charged surface: 190.357	Negative charged surface: 177.188	Volume: 167.875
Hydrophobic surface: 261.804	Hydrophilic surface: 105.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.