MMsINC Database Search


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MMsINC code: MMs03016957

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

OC(=O)c1cc(NC(=O)CN)c(NC(=O)C)cc1

InChI:

InChI=1/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6391 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -1.45718	SlogP: 0.2404	Reactive groups: 0

Topological Properties
Globularity: 0.0289753	Sterimol/B1: 2.04536	Sterimol/B2: 2.4372	Sterimol/B3: 2.59687
Sterimol/B4: 10.4467	Sterimol/L: 12.3618

Surface and Volume Properties
Accessible surface: 468.499	Positive charged surface: 306.019	Negative charged surface: 162.48	Volume: 224
Hydrophobic surface: 220.677	Hydrophilic surface: 247.822

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.