MMsINC Database Search


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MMsINC code: MMs00117694

Type: Neutral
Formula: C₁₄H₁₅N₄+

SMILES:

[nH+]1c2c(n(C)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C14H14N4/c1-18-13-5-3-2-4-12(13)17-14(18)16-10-11-6-8-15-9-7-11/h2-9H,10H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.77004 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -2.58216	SlogP: 2.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0638585	Sterimol/B1: 2.0909	Sterimol/B2: 3.64436	Sterimol/B3: 3.65449
Sterimol/B4: 6.82765	Sterimol/L: 15.1735

Surface and Volume Properties
Accessible surface: 482.78	Positive charged surface: 357.912	Negative charged surface: 124.869	Volume: 245.375
Hydrophobic surface: 386.957	Hydrophilic surface: 95.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00117695
ASINEX-ZINC00318709