MMsINC Database Search


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MMsINC code: MMs03107805

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

o1cc(cc1)-c1ncnc(NCc2cccnc2)c1

InChI:

InChI=1/C14H12N4O/c1-2-11(7-15-4-1)8-16-14-6-13(17-10-18-14)12-3-5-19-9-12/h1-7,9-10H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6429 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -2.89905	SlogP: 3.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0455639	Sterimol/B1: 2.5258	Sterimol/B2: 3.69043	Sterimol/B3: 4.7111
Sterimol/B4: 5.81495	Sterimol/L: 16.4531

Surface and Volume Properties
Accessible surface: 485.152	Positive charged surface: 300.059	Negative charged surface: 185.093	Volume: 240.75
Hydrophobic surface: 359.613	Hydrophilic surface: 125.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.