MMsINC Database Search


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MMsINC code: MMs01222144

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1c(nc2c(cccc2)c1-n1nc(cc1N)C)-c1cccnc1

InChI:

InChI=1/C17H14N6/c1-11-9-15(18)23(22-11)17-13-6-2-3-7-14(13)20-16(21-17)12-5-4-8-19-10-12/h2-10H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.649 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -4.37264	SlogP: 2.76812	Reactive groups: 0

Topological Properties
Globularity: 0.0517078	Sterimol/B1: 2.49851	Sterimol/B2: 3.11433	Sterimol/B3: 4.69417
Sterimol/B4: 8.23146	Sterimol/L: 15.2032

Surface and Volume Properties
Accessible surface: 539.373	Positive charged surface: 334.427	Negative charged surface: 193.851	Volume: 288.5
Hydrophobic surface: 436.319	Hydrophilic surface: 103.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.