MMsINC Database Search


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MMsINC code: MMs02627144

Type: Neutral
Formula: C₁₂H₁₄N₃+

SMILES:

[n+]1(ccc(cc1N)C)Cc1ncccc1

InChI:

InChI=1/C12H13N3/c1-10-5-7-15(12(13)8-10)9-11-4-2-3-6-14-11/h2-8,13H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4899 kcal/mol

Physical Properties
Molecular Weight: 200.265 g/mol	logS: -1.1651	SlogP: 1.57442	Reactive groups: 0

Topological Properties
Globularity: 0.159787	Sterimol/B1: 2.55112	Sterimol/B2: 3.78487	Sterimol/B3: 4.22105
Sterimol/B4: 4.80911	Sterimol/L: 12.5482

Surface and Volume Properties
Accessible surface: 426.196	Positive charged surface: 305.798	Negative charged surface: 120.398	Volume: 206.75
Hydrophobic surface: 352.399	Hydrophilic surface: 73.797

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