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MMsINC code: MMs02238547

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

OC(=O)C(NC(=O)NCC(=O)N)Cc1ccccc1

InChI:

InChI=1/C12H15N3O4/c13-10(16)7-14-12(19)15-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6279 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -1.7081	SlogP: -0.53323	Reactive groups: 1

Topological Properties
Globularity: 0.103801	Sterimol/B1: 2.5283	Sterimol/B2: 3.16985	Sterimol/B3: 3.74743
Sterimol/B4: 9.18984	Sterimol/L: 13.319

Surface and Volume Properties
Accessible surface: 499.833	Positive charged surface: 303.602	Negative charged surface: 196.231	Volume: 239.75
Hydrophobic surface: 247.667	Hydrophilic surface: 252.166

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02238548
NCID-ZINC01581100