MMsINC Database Search


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MMsINC code: MMs02610593

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ccncc1)-c1cccnc1

InChI:

InChI=1/C20H15N5/c1-2-5-15(6-3-1)20-24-18(16-7-4-10-22-14-16)13-19(25-20)23-17-8-11-21-12-9-17/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)=81.814 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -4.78388	SlogP: 4.3442	Reactive groups: 0

Topological Properties
Globularity: 0.0168688	Sterimol/B1: 2.46008	Sterimol/B2: 2.50235	Sterimol/B3: 3.13778
Sterimol/B4: 10.1854	Sterimol/L: 15.7633

Surface and Volume Properties
Accessible surface: 566.54	Positive charged surface: 356.408	Negative charged surface: 199.318	Volume: 315.25
Hydrophobic surface: 485.437	Hydrophilic surface: 81.103

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.