MMsINC Database Search


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MMsINC code: MMs00633796

Type: Neutral
Formula: C₁₉H₁₄N₄O₃

SMILES:

O1C(c2c(cccc2)C1=O)c1c(nn(c1O)-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7809 kcal/mol

Physical Properties
Molecular Weight: 346.346 g/mol	logS: -5.09496	SlogP: 3.11792	Reactive groups: 0

Topological Properties
Globularity: 0.0953205	Sterimol/B1: 2.37624	Sterimol/B2: 4.31951	Sterimol/B3: 4.80421
Sterimol/B4: 8.35512	Sterimol/L: 15.7018

Surface and Volume Properties
Accessible surface: 568.625	Positive charged surface: 307.301	Negative charged surface: 261.325	Volume: 311.75
Hydrophobic surface: 427.6	Hydrophilic surface: 141.025

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.