MMsINC Database Search


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MMsINC code: MMs01738023

Type: Neutral
Formula: C₈H₁₀N₃+

SMILES:

[n+]1(c2ncn(c2ccc1)C)C

InChI:

InChI=1/C8H10N3/c1-10-5-3-4-7-8(10)9-6-11(7)2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.565 kcal/mol

Physical Properties
Molecular Weight: 148.189 g/mol	logS: -1.54713	SlogP: 1.1162	Reactive groups: 0

Topological Properties
Globularity: 0.0279694	Sterimol/B1: 2.51335	Sterimol/B2: 2.51345	Sterimol/B3: 4.14735
Sterimol/B4: 4.52017	Sterimol/L: 10.4299

Surface and Volume Properties
Accessible surface: 339.106	Positive charged surface: 284.419	Negative charged surface: 54.6874	Volume: 153.5
Hydrophobic surface: 276.778	Hydrophilic surface: 62.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.