MMsINC Database Search


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MMsINC code: MMs02197818

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2ncccc2n(C)c1Cc1ccccc1

InChI:

InChI=1/C14H13N3/c1-17-12-8-5-9-15-14(12)16-13(17)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4125 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.28787	SlogP: 2.33737	Reactive groups: 0

Topological Properties
Globularity: 0.147932	Sterimol/B1: 2.25543	Sterimol/B2: 3.64839	Sterimol/B3: 3.7236
Sterimol/B4: 5.78565	Sterimol/L: 13.2405

Surface and Volume Properties
Accessible surface: 441.02	Positive charged surface: 310.03	Negative charged surface: 130.99	Volume: 233.375
Hydrophobic surface: 359.492	Hydrophilic surface: 81.528

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

MMs02197819
NANOSIN-ZINC01513492