MMsINC Database Search


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MMsINC code: MMs00849497

Type: Tautomer
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H15N5/c1-3-7-14(8-4-1)12-23-18-16(11-21-23)17(19-13-20-18)22-15-9-5-2-6-10-15/h1-11,13H,12H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8319 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.92845	SlogP: 3.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0666694	Sterimol/B1: 2.2916	Sterimol/B2: 3.19982	Sterimol/B3: 5.2277
Sterimol/B4: 5.76586	Sterimol/L: 16.2685

Surface and Volume Properties
Accessible surface: 553.277	Positive charged surface: 354.463	Negative charged surface: 193.246	Volume: 295.75
Hydrophobic surface: 469.397	Hydrophilic surface: 83.88

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

search links for this molecule:

Parent related molecule:

MMs00849496
CHEMDIV-ZINC00333108