MMsINC Database Search


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MMsINC code: MMs01822993

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(CC)c1ccc(cc1)CO\N=C\C=1C(=O)NC(=O)NC=1C

InChI:

InChI=1/C15H17N3O4/c1-3-21-12-6-4-11(5-7-12)9-22-16-8-13-10(2)17-15(20)18-14(13)19/h4-8H,3,9H2,1-2H3,(H2,17,18,19,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2798 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.13439	SlogP: 1.9675	Reactive groups: 0

Topological Properties
Globularity: 0.0346988	Sterimol/B1: 3.1775	Sterimol/B2: 3.55797	Sterimol/B3: 4.26754
Sterimol/B4: 4.90795	Sterimol/L: 19.657

Surface and Volume Properties
Accessible surface: 581.771	Positive charged surface: 378.175	Negative charged surface: 203.595	Volume: 281.75
Hydrophobic surface: 365.324	Hydrophilic surface: 216.447

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.