MMsINC Database Search


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MMsINC code: MMs00483208

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

OC(=O)C(N)CCCCNC(=O)c1cccnc1

InChI:

InChI=1/C12H17N3O3/c13-10(12(17)18)5-1-2-7-15-11(16)9-4-3-6-14-8-9/h3-4,6,8,10H,1-2,5,7,13H2,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0738 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -0.56538	SlogP: 0.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0265455	Sterimol/B1: 2.8634	Sterimol/B2: 3.16066	Sterimol/B3: 3.62184
Sterimol/B4: 3.84757	Sterimol/L: 17.0099

Surface and Volume Properties
Accessible surface: 503.396	Positive charged surface: 351.421	Negative charged surface: 151.975	Volume: 241.875
Hydrophobic surface: 300.406	Hydrophilic surface: 202.99

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.