MMsINC Database Search


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MMsINC code: MMs01037269

Type: Neutral
Formula: C₁₈H₁₀N₄O₂

SMILES:

O1c2cc(ccc2OC1)-c1ncnc2c1n1c(C=CC=C1)c2C#N

InChI:

InChI=1/C18H10N4O2/c19-8-12-13-3-1-2-6-22(13)18-16(20-9-21-17(12)18)11-4-5-14-15(7-11)24-10-23-14/h1-7,9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0109 kcal/mol

Physical Properties
Molecular Weight: 314.304 g/mol	logS: -4.19537	SlogP: 3.19618	Reactive groups: 0

Topological Properties
Globularity: 0.044496	Sterimol/B1: 2.4608	Sterimol/B2: 2.70763	Sterimol/B3: 3.66187
Sterimol/B4: 9.04347	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 520.014	Positive charged surface: 299.486	Negative charged surface: 218.44	Volume: 282.125
Hydrophobic surface: 316.74	Hydrophilic surface: 203.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.