MMsINC Database Search


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MMsINC code: MMs02613517

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ccncc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7483 kcal/mol

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

Topological Properties
Globularity: 0.0162358	Sterimol/B1: 2.46259	Sterimol/B2: 2.48996	Sterimol/B3: 3.13534
Sterimol/B4: 10.2488	Sterimol/L: 15.763

Surface and Volume Properties
Accessible surface: 571.801	Positive charged surface: 357.762	Negative charged surface: 208.632	Volume: 315.875
Hydrophobic surface: 492.903	Hydrophilic surface: 78.898

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.