MMsINC Database Search


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MMsINC code: MMs02613545

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NCc1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H17N5/c1-2-8-16(9-3-1)15-24-20-14-19(17-10-4-6-12-22-17)25-21(26-20)18-11-5-7-13-23-18/h1-14H,15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9072 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.66552	SlogP: 4.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0391077	Sterimol/B1: 3.61719	Sterimol/B2: 3.61802	Sterimol/B3: 6.61633
Sterimol/B4: 8.05111	Sterimol/L: 16.5293

Surface and Volume Properties
Accessible surface: 633.947	Positive charged surface: 402.685	Negative charged surface: 231.262	Volume: 335.5
Hydrophobic surface: 544.438	Hydrophilic surface: 89.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.