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MMsINC code: MMs03313721

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C1NC(C)=C(C(=O)N)C(C1C#N)c1ccncc1

InChI:

InChI=1/C13H12N4O2/c1-7-10(12(15)18)11(8-2-4-16-5-3-8)9(6-14)13(19)17-7/h2-5,9,11H,1H3,(H2,15,18)(H,17,19)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1401 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.35847	SlogP: 0.194084	Reactive groups: 0

Topological Properties
Globularity: 0.362086	Sterimol/B1: 3.73913	Sterimol/B2: 4.62562	Sterimol/B3: 4.77409
Sterimol/B4: 5.0523	Sterimol/L: 10.7934

Surface and Volume Properties
Accessible surface: 437.868	Positive charged surface: 275.318	Negative charged surface: 162.55	Volume: 232.75
Hydrophobic surface: 221.33	Hydrophilic surface: 216.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.