MMsINC Database Search


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MMsINC code: MMs01748429

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC

InChI:

InChI=1/C17H14N4O2/c1-2-21-16-12(10-11-6-3-4-7-13(11)18-16)15(20-21)19-17(22)14-8-5-9-23-14/h3-10H,2H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7839 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -5.74724	SlogP: 3.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0164083	Sterimol/B1: 2.05807	Sterimol/B2: 2.5003	Sterimol/B3: 3.43418
Sterimol/B4: 9.5482	Sterimol/L: 16.9064

Surface and Volume Properties
Accessible surface: 554.355	Positive charged surface: 317.555	Negative charged surface: 226.625	Volume: 285.875
Hydrophobic surface: 447.447	Hydrophilic surface: 106.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.