MMsINC Database Search


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MMsINC code: MMs02241445

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1cc(c2c1nc(nc2Nc1ccccc1)C)C

InChI:

InChI=1/C14H14N4/c1-9-8-15-13-12(9)14(17-10(2)16-13)18-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9236 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.89904	SlogP: 3.31834	Reactive groups: 0

Topological Properties
Globularity: 0.0403216	Sterimol/B1: 2.11561	Sterimol/B2: 2.64069	Sterimol/B3: 2.86081
Sterimol/B4: 8.57515	Sterimol/L: 13.4362

Surface and Volume Properties
Accessible surface: 464.595	Positive charged surface: 289.547	Negative charged surface: 169.747	Volume: 237.375
Hydrophobic surface: 376.905	Hydrophilic surface: 87.69

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.