MMsINC Database Search


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MMsINC code: MMs01681618

Type: Ionized
Formula: C₁₈H₁₇N₄O+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+](Cc1ccccc1C#N)C

InChI:

InChI=1/C18H16N4O/c1-22(11-14-7-3-2-6-13(14)10-19)12-17-20-16-9-5-4-8-15(16)18(23)21-17/h2-9H,11-12H2,1H3,(H,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4182 kcal/mol

Physical Properties
Molecular Weight: 305.361 g/mol	logS: -4.18378	SlogP: 1.31298	Reactive groups: 0

Topological Properties
Globularity: 0.0575421	Sterimol/B1: 1.969	Sterimol/B2: 3.25979	Sterimol/B3: 5.15393
Sterimol/B4: 6.20546	Sterimol/L: 15.765

Surface and Volume Properties
Accessible surface: 544.461	Positive charged surface: 340.579	Negative charged surface: 203.882	Volume: 304
Hydrophobic surface: 391.756	Hydrophilic surface: 152.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01681617
ENAMINE-ZINC06590417