MMsINC Database Search


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MMsINC code: MMs02267901

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O=C1NC(=O)N(C=C1)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H15N3O5/c1-2-23-14(21)10-3-5-11(6-4-10)16-13(20)9-18-8-7-12(19)17-15(18)22/h3-8H,2,9H2,1H3,(H,16,20)(H,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8052 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -3.01243	SlogP: 0.8673	Reactive groups: 0

Topological Properties
Globularity: 0.0415835	Sterimol/B1: 3.53021	Sterimol/B2: 4.0248	Sterimol/B3: 4.04565
Sterimol/B4: 4.43405	Sterimol/L: 18.9667

Surface and Volume Properties
Accessible surface: 565.193	Positive charged surface: 341.418	Negative charged surface: 223.775	Volume: 282.25
Hydrophobic surface: 340.25	Hydrophilic surface: 224.943

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.