MMsINC Database Search


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MMsINC code: MMs00245212

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

O=C(Nc1ncc(NC(=O)c2cccnc2)cc1)C1CC1

InChI:

InChI=1/C15H14N4O2/c20-14(10-3-4-10)19-13-6-5-12(9-17-13)18-15(21)11-2-1-7-16-8-11/h1-2,5-10H,3-4H2,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.371 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -1.6608	SlogP: 2.0774	Reactive groups: 0

Topological Properties
Globularity: 0.0167798	Sterimol/B1: 2.4664	Sterimol/B2: 3.39808	Sterimol/B3: 3.61343
Sterimol/B4: 3.98603	Sterimol/L: 18.4973

Surface and Volume Properties
Accessible surface: 530.678	Positive charged surface: 356.124	Negative charged surface: 174.555	Volume: 265
Hydrophobic surface: 375.199	Hydrophilic surface: 155.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.