MMsINC Database Search


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MMsINC code: MMs00630908

Type: Neutral
Formula: C₁₈H₁₅N₄+

SMILES:

[nH+]1c2c(n(c1Cc1cccnc1)-c1ccccc1)ccnc2

InChI:

InChI=1/C18H14N4/c1-2-6-15(7-3-1)22-17-8-10-20-13-16(17)21-18(22)11-14-5-4-9-19-12-14/h1-10,12-13H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4794 kcal/mol

Physical Properties
Molecular Weight: 287.346 g/mol	logS: -2.61653	SlogP: 2.82537	Reactive groups: 0

Topological Properties
Globularity: 0.215164	Sterimol/B1: 2.27745	Sterimol/B2: 3.70649	Sterimol/B3: 4.28558
Sterimol/B4: 7.49005	Sterimol/L: 13.2302

Surface and Volume Properties
Accessible surface: 502.752	Positive charged surface: 373.604	Negative charged surface: 129.147	Volume: 286.375
Hydrophobic surface: 402.167	Hydrophilic surface: 100.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00630909
CHEMBRIDGE-ZINC00523207