MMsINC Database Search


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MMsINC code: MMs01904344

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(cc(nc1N\N=C(\C)/c1ccc(cc1)C)C)C

InChI:

InChI=1/C15H18N4/c1-10-5-7-14(8-6-10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8276 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.91837	SlogP: 3.23796	Reactive groups: 0

Topological Properties
Globularity: 0.00994155	Sterimol/B1: 2.10231	Sterimol/B2: 2.51246	Sterimol/B3: 3.6535
Sterimol/B4: 6.14111	Sterimol/L: 16.6761

Surface and Volume Properties
Accessible surface: 537.252	Positive charged surface: 338.044	Negative charged surface: 199.207	Volume: 265.375
Hydrophobic surface: 480.8	Hydrophilic surface: 56.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.