MMsINC Database Search


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MMsINC code: MMs02610591

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1-c1ccccc1)NCc1ccncc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8489 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.72792	SlogP: 4.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0405153	Sterimol/B1: 2.75534	Sterimol/B2: 3.62018	Sterimol/B3: 3.62517
Sterimol/B4: 11.9888	Sterimol/L: 16.0875

Surface and Volume Properties
Accessible surface: 624.361	Positive charged surface: 400.92	Negative charged surface: 212.37	Volume: 335.25
Hydrophobic surface: 537.364	Hydrophilic surface: 86.997

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.