MMsINC Database Search


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MMsINC code: MMs01224689

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1c2c(cccc2)c(cc1-n1nc(cc1N)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8326 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.25804	SlogP: 2.61954	Reactive groups: 0

Topological Properties
Globularity: 0.0225846	Sterimol/B1: 2.08941	Sterimol/B2: 2.32037	Sterimol/B3: 3.31355
Sterimol/B4: 7.42578	Sterimol/L: 14.5248

Surface and Volume Properties
Accessible surface: 466.07	Positive charged surface: 273.794	Negative charged surface: 186.965	Volume: 237.5
Hydrophobic surface: 387.604	Hydrophilic surface: 78.466

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.