MMsINC Database Search


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MMsINC code: MMs03106364

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O(C)c1cc(ccc1)CN1c2ncncc2N=CC1=O

InChI:

InChI=1/C14H12N4O2/c1-20-11-4-2-3-10(5-11)8-18-13(19)7-16-12-6-15-9-17-14(12)18/h2-7,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5126 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -2.81906	SlogP: 2.0007	Reactive groups: 0

Topological Properties
Globularity: 0.111577	Sterimol/B1: 2.67834	Sterimol/B2: 4.59145	Sterimol/B3: 4.72372
Sterimol/B4: 5.14949	Sterimol/L: 13.8049

Surface and Volume Properties
Accessible surface: 471.883	Positive charged surface: 350.357	Negative charged surface: 121.526	Volume: 247.875
Hydrophobic surface: 326.205	Hydrophilic surface: 145.678

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.