MMsINC Database Search


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MMsINC code: MMs01301091

Type: Neutral
Formula: C₁₃H₁₄N₃+

SMILES:

[n+]12[nH]c3c(cccc3)c1nc(C)c(C)c2C

InChI:

InChI=1/C13H13N3/c1-8-9(2)14-13-11-6-4-5-7-12(11)15-16(13)10(8)3/h4-7H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0118 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.73709	SlogP: 2.22686	Reactive groups: 0

Topological Properties
Globularity: 0.0174715	Sterimol/B1: 2.51238	Sterimol/B2: 2.51748	Sterimol/B3: 4.22444
Sterimol/B4: 5.11701	Sterimol/L: 12.833

Surface and Volume Properties
Accessible surface: 429.879	Positive charged surface: 264.112	Negative charged surface: 160.174	Volume: 217.75
Hydrophobic surface: 382.844	Hydrophilic surface: 47.035

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.