MMsINC Database Search


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MMsINC code: MMs00128943

Type: Neutral
Formula: C₁₇H₁₂N₄O

SMILES:

o1cccc1-c1nnc(n1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C17H12N4O/c1-2-5-14(6-3-1)21-16(13-8-10-18-11-9-13)19-20-17(21)15-7-4-12-22-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8961 kcal/mol

Physical Properties
Molecular Weight: 288.31 g/mol	logS: -5.38188	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0698611	Sterimol/B1: 2.5645	Sterimol/B2: 3.37453	Sterimol/B3: 3.43615
Sterimol/B4: 8.05656	Sterimol/L: 14.385

Surface and Volume Properties
Accessible surface: 496.397	Positive charged surface: 289.77	Negative charged surface: 206.627	Volume: 273.875
Hydrophobic surface: 441.589	Hydrophilic surface: 54.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.