MMsINC Database Search


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MMsINC code: MMs00108232

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c(c2cc(ccc2nc1NN)C)-c1ccccc1

InChI:

InChI=1/C15H14N4/c1-10-7-8-13-12(9-10)14(18-15(17-13)19-16)11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3932 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -5.30607	SlogP: 2.89082	Reactive groups: 0

Topological Properties
Globularity: 0.0516393	Sterimol/B1: 2.31501	Sterimol/B2: 2.5538	Sterimol/B3: 3.20669
Sterimol/B4: 8.9209	Sterimol/L: 13.1571

Surface and Volume Properties
Accessible surface: 487.234	Positive charged surface: 296.387	Negative charged surface: 183.889	Volume: 246.875
Hydrophobic surface: 347.064	Hydrophilic surface: 140.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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.