MMsINC Database Search


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MMsINC code: MMs00998410

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NCC=C

InChI:

InChI=1/C12H13N3O2/c1-2-5-13-12(17)8-3-4-9-10(6-8)15-11(16)7-14-9/h2-4,6,14H,1,5,7H2,(H,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8227 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.17463	SlogP: 0.9664	Reactive groups: 0

Topological Properties
Globularity: 0.0194795	Sterimol/B1: 2.23413	Sterimol/B2: 3.35654	Sterimol/B3: 3.73416
Sterimol/B4: 4.30121	Sterimol/L: 15.4692

Surface and Volume Properties
Accessible surface: 455.583	Positive charged surface: 288.203	Negative charged surface: 167.38	Volume: 220.375
Hydrophobic surface: 239.505	Hydrophilic surface: 216.078

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.