MMsINC Database Search


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MMsINC code: MMs03383131

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1ccc(NCNc2ccncc2)cc1

InChI:

InChI=1/C11H12N4/c1-5-12-6-2-10(1)14-9-15-11-3-7-13-8-4-11/h1-8H,9H2,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1166 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: 0.03864	SlogP: 1.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0939395	Sterimol/B1: 2.39891	Sterimol/B2: 2.42999	Sterimol/B3: 4.07986
Sterimol/B4: 4.80685	Sterimol/L: 13.0854

Surface and Volume Properties
Accessible surface: 418.335	Positive charged surface: 323.32	Negative charged surface: 95.0156	Volume: 200.375
Hydrophobic surface: 340.883	Hydrophilic surface: 77.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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.