MMsINC Database Search


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MMsINC code: MMs00416891

Type: Neutral
Formula: C₁₄H₁₄N₆

SMILES:

n1cnc2n(nnc2c1NC1CC1)Cc1ccccc1

InChI:

InChI=1/C14H14N6/c1-2-4-10(5-3-1)8-20-14-12(18-19-20)13(15-9-16-14)17-11-6-7-11/h1-5,9,11H,6-8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5042 kcal/mol

Physical Properties
Molecular Weight: 266.308 g/mol	logS: -3.14603	SlogP: 2.1103	Reactive groups: 0

Topological Properties
Globularity: 0.094197	Sterimol/B1: 2.34207	Sterimol/B2: 4.10255	Sterimol/B3: 4.50866
Sterimol/B4: 5.47617	Sterimol/L: 15.2483

Surface and Volume Properties
Accessible surface: 511.858	Positive charged surface: 326.541	Negative charged surface: 185.318	Volume: 256.25
Hydrophobic surface: 338.03	Hydrophilic surface: 173.828

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.