MMsINC Database Search


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MMsINC code: MMs03800152

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

[nH]1ncc(N=Nc2ccc(cc2)C)c1C

InChI:

InChI=1/C11H12N4/c1-8-3-5-10(6-4-8)14-15-11-7-12-13-9(11)2/h3-7H,1-2H3,(H,12,13)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3526 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -2.50103	SlogP: 3.44194	Reactive groups: 0

Topological Properties
Globularity: 0.00913154	Sterimol/B1: 2.10152	Sterimol/B2: 2.51206	Sterimol/B3: 3.15526
Sterimol/B4: 4.85418	Sterimol/L: 14.1657

Surface and Volume Properties
Accessible surface: 434.549	Positive charged surface: 269.199	Negative charged surface: 165.35	Volume: 203.25
Hydrophobic surface: 367.733	Hydrophilic surface: 66.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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.