MMsINC Database Search


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MMsINC code: MMs03233640

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1cn(cc1-c1ccccc1)C=1NCCN=1

InChI:

InChI=1/C12H12N4/c1-2-4-10(5-3-1)11-8-16(9-15-11)12-13-6-7-14-12/h1-5,8-9H,6-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3859 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.75043	SlogP: 1.3574	Reactive groups: 0

Topological Properties
Globularity: 0.00847641	Sterimol/B1: 2.38006	Sterimol/B2: 2.38532	Sterimol/B3: 3.50437
Sterimol/B4: 4.69801	Sterimol/L: 14.5057

Surface and Volume Properties
Accessible surface: 439.551	Positive charged surface: 303.039	Negative charged surface: 136.511	Volume: 212.125
Hydrophobic surface: 349.947	Hydrophilic surface: 89.604

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.