MMsINC Database Search


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MMsINC code: MMs02610740

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NCc1ccccc1)-c1ccncc1

InChI:

InChI=1/C21H17N5/c1-2-6-16(7-3-1)15-24-20-14-19(17-9-12-22-13-10-17)25-21(26-20)18-8-4-5-11-23-18/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)=75.382 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.69672	SlogP: 4.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0398702	Sterimol/B1: 3.61719	Sterimol/B2: 3.61806	Sterimol/B3: 6.03865
Sterimol/B4: 8.35548	Sterimol/L: 16.6368

Surface and Volume Properties
Accessible surface: 628.93	Positive charged surface: 406.372	Negative charged surface: 217.152	Volume: 336.5
Hydrophobic surface: 538.152	Hydrophilic surface: 90.778

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.