MMsINC Database Search


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MMsINC code: MMs02610614

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(cc(nc1-c1ncccc1)Nc1ccccc1)-c1cccnc1

InChI:

InChI=1/C20H15N5/c1-2-8-16(9-3-1)23-19-13-18(15-7-6-11-21-14-15)24-20(25-19)17-10-4-5-12-22-17/h1-14H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2107 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -4.75268	SlogP: 4.3442	Reactive groups: 0

Topological Properties
Globularity: 0.0197776	Sterimol/B1: 2.79932	Sterimol/B2: 2.98125	Sterimol/B3: 3.67686
Sterimol/B4: 8.86808	Sterimol/L: 16.4653

Surface and Volume Properties
Accessible surface: 578.526	Positive charged surface: 365.791	Negative charged surface: 207.184	Volume: 316.25
Hydrophobic surface: 496.965	Hydrophilic surface: 81.561

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.