MMsINC Database Search


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MMsINC code: MMs01665327

Type: Tautomer
Formula: C₂₁H₁₅N₅

SMILES:

[nH]1c2c(nc1-c1n[nH]c(c1-c1ccccc1)-c1ccncc1)cccc2

InChI:

InChI=1/C21H15N5/c1-2-6-14(7-3-1)18-19(15-10-12-22-13-11-15)25-26-20(18)21-23-16-8-4-5-9-17(16)24-21/h1-13H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3817 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -6.4585	SlogP: 4.682	Reactive groups: 0

Topological Properties
Globularity: 0.0535781	Sterimol/B1: 2.56037	Sterimol/B2: 3.38341	Sterimol/B3: 3.62026
Sterimol/B4: 8.39607	Sterimol/L: 16.6083

Surface and Volume Properties
Accessible surface: 572.55	Positive charged surface: 368.591	Negative charged surface: 203.959	Volume: 325
Hydrophobic surface: 465.869	Hydrophilic surface: 106.681

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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: 0

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Parent related molecule:

MMs01665326
ENAMINE-ZINC06508976