MMsINC Database Search


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MMsINC code: MMs02901932

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c2c(n(C)c1NC)c1c(nccc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4194 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.68533	SlogP: 2.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0133132	Sterimol/B1: 2.37611	Sterimol/B2: 2.49499	Sterimol/B3: 4.57392
Sterimol/B4: 4.62216	Sterimol/L: 13.7258

Surface and Volume Properties
Accessible surface: 419.963	Positive charged surface: 310.122	Negative charged surface: 103.325	Volume: 207.75
Hydrophobic surface: 350.662	Hydrophilic surface: 69.301

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.