MMsINC Database Search


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MMsINC code: MMs01733222

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)c1nccnc1)/C

InChI:

InChI=1/C13H12N4O2/c1-9(10-4-2-3-5-12(10)18)16-17-13(19)11-8-14-6-7-15-11/h2-8,18H,1H3,(H,17,19)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.893 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.119	SlogP: 1.3362	Reactive groups: 0

Topological Properties
Globularity: 0.0960986	Sterimol/B1: 2.39396	Sterimol/B2: 3.1216	Sterimol/B3: 4.2479
Sterimol/B4: 7.68739	Sterimol/L: 12.5928

Surface and Volume Properties
Accessible surface: 481.055	Positive charged surface: 326.658	Negative charged surface: 154.397	Volume: 237.625
Hydrophobic surface: 355.228	Hydrophilic surface: 125.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.