MMsINC Database Search


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MMsINC code: MMs01009514

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C)c1c2NC=C(NC(=O)NCCOC)C(=O)c2ccc1

InChI:

InChI=1/C14H17N3O4/c1-20-7-6-15-14(19)17-10-8-16-12-9(13(10)18)4-3-5-11(12)21-2/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H2,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9524 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.18002	SlogP: 1.0904	Reactive groups: 1

Topological Properties
Globularity: 0.0198415	Sterimol/B1: 2.66586	Sterimol/B2: 3.01003	Sterimol/B3: 3.33682
Sterimol/B4: 5.4972	Sterimol/L: 18.0288

Surface and Volume Properties
Accessible surface: 547.92	Positive charged surface: 422.055	Negative charged surface: 125.865	Volume: 268.625
Hydrophobic surface: 421.16	Hydrophilic surface: 126.76

Pharmacophoric Properties
Hydrogen bond donors: 3	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.