MMsINC Database Search


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MMsINC code: MMs03241209

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

[nH]1c2c(cccc2)c(\C=N\Nc2ncccc2)c1C

InChI:

InChI=1/C15H14N4/c1-11-13(12-6-2-3-7-14(12)18-11)10-17-19-15-8-4-5-9-16-15/h2-10,18H,1H3,(H,16,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8468 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.66332	SlogP: 3.31732	Reactive groups: 0

Topological Properties
Globularity: 0.00305405	Sterimol/B1: 2.0992	Sterimol/B2: 2.42199	Sterimol/B3: 2.51206
Sterimol/B4: 6.38901	Sterimol/L: 16.4534

Surface and Volume Properties
Accessible surface: 500.158	Positive charged surface: 314.642	Negative charged surface: 179.701	Volume: 251.75
Hydrophobic surface: 413.989	Hydrophilic surface: 86.169

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.