MMsINC Database Search


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MMsINC code: MMs00243093

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ncc(nc1)C

InChI:

InChI=1/C15H12N4O/c1-10-8-18-14(9-17-10)15(20)19-13-6-2-5-12-11(13)4-3-7-16-12/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.368 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -1.89344	SlogP: 2.58552	Reactive groups: 0

Topological Properties
Globularity: 0.0143179	Sterimol/B1: 2.57259	Sterimol/B2: 2.64983	Sterimol/B3: 4.4919
Sterimol/B4: 5.52246	Sterimol/L: 15.0557

Surface and Volume Properties
Accessible surface: 482.587	Positive charged surface: 323.113	Negative charged surface: 154.742	Volume: 249.875
Hydrophobic surface: 399.969	Hydrophilic surface: 82.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.