MMsINC Database Search


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MMsINC code: MMs01961392

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1cnc2n(ncc2c1Nc1cc(N)ccc1)-c1ccccc1

InChI:

InChI=1/C17H14N6/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/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)=99.175 kcal/mol

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

Topological Properties
Globularity: 0.0310627	Sterimol/B1: 2.97153	Sterimol/B2: 3.03472	Sterimol/B3: 3.43122
Sterimol/B4: 5.39266	Sterimol/L: 17.3451

Surface and Volume Properties
Accessible surface: 538.694	Positive charged surface: 348.005	Negative charged surface: 185.143	Volume: 287.375
Hydrophobic surface: 405.673	Hydrophilic surface: 133.021

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.