MMsINC Database Search


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MMsINC code: MMs03225186

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1ccc2n(cnc2c1NCc1ccccc1)C

InChI:

InChI=1/C14H14N4/c1-18-10-17-13-12(18)7-8-15-14(13)16-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7294 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.31607	SlogP: 3.206	Reactive groups: 0

Topological Properties
Globularity: 0.0590913	Sterimol/B1: 3.58824	Sterimol/B2: 3.61877	Sterimol/B3: 3.62258
Sterimol/B4: 5.8979	Sterimol/L: 15.1977

Surface and Volume Properties
Accessible surface: 483.521	Positive charged surface: 352.558	Negative charged surface: 130.963	Volume: 242.875
Hydrophobic surface: 427.25	Hydrophilic surface: 56.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.