MMsINC Database Search


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MMsINC code: MMs01004548

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

O1c2c(C=C(c3[nH]c4c(n3)cncc4)C1=O)c(cnc2C)CO

InChI:

InChI=1/C16H12N4O3/c1-8-14-10(9(7-21)5-18-8)4-11(16(22)23-14)15-19-12-2-3-17-6-13(12)20-15/h2-6,21H,7H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6558 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -2.36814	SlogP: 1.87962	Reactive groups: 0

Topological Properties
Globularity: 0.0100541	Sterimol/B1: 2.13731	Sterimol/B2: 2.52714	Sterimol/B3: 2.77627
Sterimol/B4: 8.5663	Sterimol/L: 15.4367

Surface and Volume Properties
Accessible surface: 516.867	Positive charged surface: 367.777	Negative charged surface: 149.09	Volume: 274.125
Hydrophobic surface: 355.651	Hydrophilic surface: 161.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01004549
CHEMDIV-ZINC06733039