MMsINC Database Search


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MMsINC code: MMs02241703

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c(nc(nc1C=C)N)-c1ccc(cc1)C

InChI:

InChI=1/C12H12N4/c1-3-10-14-11(16-12(13)15-10)9-6-4-8(2)5-7-9/h3-7H,1H2,2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.2631 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -4.23401	SlogP: 2.07222	Reactive groups: 0

Topological Properties
Globularity: 0.00461184	Sterimol/B1: 2.10341	Sterimol/B2: 2.51218	Sterimol/B3: 3.97338
Sterimol/B4: 5.33402	Sterimol/L: 14.1179

Surface and Volume Properties
Accessible surface: 451.12	Positive charged surface: 267.264	Negative charged surface: 178.546	Volume: 212.25
Hydrophobic surface: 294.256	Hydrophilic surface: 156.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.