MMsINC Database Search


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MMsINC code: MMs03106906

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O(C)c1ccccc1-c1cncnc1-n1ccnc1

InChI:

InChI=1/C14H12N4O/c1-19-13-5-3-2-4-11(13)12-8-16-9-17-14(12)18-7-6-15-10-18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2675 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.39785	SlogP: 2.3379	Reactive groups: 0

Topological Properties
Globularity: 0.412208	Sterimol/B1: 2.11225	Sterimol/B2: 3.28604	Sterimol/B3: 6.11043
Sterimol/B4: 6.53154	Sterimol/L: 11.9869

Surface and Volume Properties
Accessible surface: 444.066	Positive charged surface: 335.502	Negative charged surface: 107.145	Volume: 240.75
Hydrophobic surface: 347.273	Hydrophilic surface: 96.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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.