MMsINC Database Search


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MMsINC code: MMs03313723

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.178 kcal/mol

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

Topological Properties
Globularity: 0.428243	Sterimol/B1: 3.16739	Sterimol/B2: 4.28721	Sterimol/B3: 5.71562
Sterimol/B4: 5.85873	Sterimol/L: 11.0663

Surface and Volume Properties
Accessible surface: 443.951	Positive charged surface: 272.222	Negative charged surface: 171.729	Volume: 232.5
Hydrophobic surface: 221.393	Hydrophilic surface: 222.558

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.