MMsINC Database Search


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MMsINC code: MMs02299187

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1ccccc1C1=NC(CN=C1c1ncccc1)C

InChI:

InChI=1/C15H14N4/c1-11-10-18-14(12-6-2-4-8-16-12)15(19-11)13-7-3-5-9-17-13/h2-9,11H,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.216 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.24419	SlogP: 2.1571	Reactive groups: 0

Topological Properties
Globularity: 0.099392	Sterimol/B1: 3.12808	Sterimol/B2: 3.93808	Sterimol/B3: 5.05207
Sterimol/B4: 6.31243	Sterimol/L: 12.6571

Surface and Volume Properties
Accessible surface: 475.706	Positive charged surface: 331.822	Negative charged surface: 143.884	Volume: 250.75
Hydrophobic surface: 413.788	Hydrophilic surface: 61.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.