MMsINC Database Search


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MMsINC code: MMs03202110

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

[nH]1cncc1-c1ccc(N\C=N\C)cc1

InChI:

InChI=1/C11H12N4/c1-12-7-14-10-4-2-9(3-5-10)11-6-13-8-15-11/h2-8H,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -2.57742	SlogP: 2.1467	Reactive groups: 0

Topological Properties
Globularity: 0.0274805	Sterimol/B1: 2.22655	Sterimol/B2: 2.40427	Sterimol/B3: 3.31629
Sterimol/B4: 6.05245	Sterimol/L: 13.3777

Surface and Volume Properties
Accessible surface: 426.211	Positive charged surface: 333.402	Negative charged surface: 92.809	Volume: 201.75
Hydrophobic surface: 332.312	Hydrophilic surface: 93.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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.