MMsINC Database Search


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MMsINC code: MMs00303731

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ncccc1)C

InChI:

InChI=1/C14H12N4O/c1-9(19)16-10-5-6-11-13(8-10)18-14(17-11)12-4-2-3-7-15-12/h2-8H,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2908 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.41035	SlogP: 2.5833	Reactive groups: 0

Topological Properties
Globularity: 0.00672701	Sterimol/B1: 2.5496	Sterimol/B2: 2.56961	Sterimol/B3: 2.83183
Sterimol/B4: 6.37269	Sterimol/L: 16.45

Surface and Volume Properties
Accessible surface: 485.027	Positive charged surface: 306.163	Negative charged surface: 178.863	Volume: 239
Hydrophobic surface: 378.317	Hydrophilic surface: 106.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.