MMsINC Database Search


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MMsINC code: MMs02818988

Type: Neutral
Formula: C₁₃H₁₄N₃+

SMILES:

[n+]1(ccc(cc1)\C=C\Nc1ncccc1)C

InChI:

InChI=1/C13H13N3/c1-16-10-6-12(7-11-16)5-9-15-13-4-2-3-8-14-13/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2877 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -0.88641	SlogP: 2.3481	Reactive groups: 0

Topological Properties
Globularity: 0.00345948	Sterimol/B1: 2.10332	Sterimol/B2: 2.51335	Sterimol/B3: 3.10566
Sterimol/B4: 5.18197	Sterimol/L: 15.5423

Surface and Volume Properties
Accessible surface: 458.195	Positive charged surface: 325.711	Negative charged surface: 132.484	Volume: 221.875
Hydrophobic surface: 351.564	Hydrophilic surface: 106.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.