MMsINC Database Search


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MMsINC code: MMs00287646

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCc1ccncc1)C(=O)NCCc1ccncc1

InChI:

InChI=1/C16H18N4O2/c21-15(19-11-5-13-1-7-17-8-2-13)16(22)20-12-6-14-3-9-18-10-4-14/h1-4,7-10H,5-6,11-12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1028 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.07814	SlogP: 0.49414	Reactive groups: 0

Topological Properties
Globularity: 0.0254006	Sterimol/B1: 2.43114	Sterimol/B2: 3.126	Sterimol/B3: 3.38059
Sterimol/B4: 4.81423	Sterimol/L: 19.8181

Surface and Volume Properties
Accessible surface: 584.56	Positive charged surface: 428.821	Negative charged surface: 155.738	Volume: 291.875
Hydrophobic surface: 447.164	Hydrophilic surface: 137.396

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.