MMsINC Database Search


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MMsINC code: MMs01230384

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1ccccc1CNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C17H14N6/c1-2-7-14(8-3-1)23-17-15(11-22-23)16(20-12-21-17)19-10-13-6-4-5-9-18-13/h1-9,11-12H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8417 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -3.82323	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.0343418	Sterimol/B1: 3.59185	Sterimol/B2: 3.61971	Sterimol/B3: 3.89401
Sterimol/B4: 5.33663	Sterimol/L: 18.4272

Surface and Volume Properties
Accessible surface: 560.067	Positive charged surface: 367.484	Negative charged surface: 186.561	Volume: 288.125
Hydrophobic surface: 466.123	Hydrophilic surface: 93.944

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.