MMsINC Database Search


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MMsINC code: MMs03470673

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c(N)c(cnc1N)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H14N4/c16-14-12(9-18-15(17)19-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6596 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -4.32331	SlogP: 2.38497	Reactive groups: 0

Topological Properties
Globularity: 0.148137	Sterimol/B1: 2.81646	Sterimol/B2: 3.01213	Sterimol/B3: 4.18615
Sterimol/B4: 6.99949	Sterimol/L: 12.5437

Surface and Volume Properties
Accessible surface: 460.698	Positive charged surface: 289.826	Negative charged surface: 160.933	Volume: 245
Hydrophobic surface: 296.579	Hydrophilic surface: 164.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.