MMsINC Database Search


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MMsINC code: MMs00140101

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c(N)c2c(nc1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C15H14N4/c1-10-5-4-6-11(9-10)17-15-18-13-8-3-2-7-12(13)14(16)19-15/h2-9H,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3767 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -4.86254	SlogP: 3.26402	Reactive groups: 0

Topological Properties
Globularity: 0.0331905	Sterimol/B1: 2.20414	Sterimol/B2: 2.32339	Sterimol/B3: 3.56009
Sterimol/B4: 6.5153	Sterimol/L: 14.4841

Surface and Volume Properties
Accessible surface: 472.764	Positive charged surface: 284.014	Negative charged surface: 183.639	Volume: 246.25
Hydrophobic surface: 360.338	Hydrophilic surface: 112.426

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.