MMsINC Database Search


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MMsINC code: MMs01974397

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1cnc2c(cc(cc2)C)c1NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.515 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.22582	SlogP: 3.21172	Reactive groups: 0

Topological Properties
Globularity: 0.0587599	Sterimol/B1: 1.969	Sterimol/B2: 3.53566	Sterimol/B3: 3.70082
Sterimol/B4: 8.78936	Sterimol/L: 14.1328

Surface and Volume Properties
Accessible surface: 491.171	Positive charged surface: 335.736	Negative charged surface: 150.125	Volume: 249.5
Hydrophobic surface: 394.327	Hydrophilic surface: 96.844

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.