MMsINC Database Search


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MMsINC code: MMs01943390

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1cnc2n(ncc2c1Nc1ccc(N)cc1)-c1ccccc1

InChI:

InChI=1/C17H14N6/c18-12-6-8-13(9-7-12)22-16-15-10-21-23(17(15)20-11-19-16)14-4-2-1-3-5-14/h1-11H,18H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2589 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -4.70529	SlogP: 3.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0227127	Sterimol/B1: 2.83309	Sterimol/B2: 2.87829	Sterimol/B3: 3.60193
Sterimol/B4: 5.30634	Sterimol/L: 18.2002

Surface and Volume Properties
Accessible surface: 540.134	Positive charged surface: 348.872	Negative charged surface: 185.716	Volume: 285.875
Hydrophobic surface: 405.963	Hydrophilic surface: 134.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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.