MMsINC Database Search


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MMsINC code: MMs01999709

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O=C1NC(=O)NC(=C1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C14H15N3O3/c1-9-2-4-10(5-3-9)8-15-12(18)6-11-7-13(19)17-14(20)16-11/h2-5,7H,6,8H2,1H3,(H,15,18)(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.07948 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.00816	SlogP: 0.99102	Reactive groups: 0

Topological Properties
Globularity: 0.0356521	Sterimol/B1: 2.59534	Sterimol/B2: 3.88093	Sterimol/B3: 3.88983
Sterimol/B4: 4.04587	Sterimol/L: 17.0515

Surface and Volume Properties
Accessible surface: 526.822	Positive charged surface: 315.052	Negative charged surface: 211.77	Volume: 253.5
Hydrophobic surface: 319.961	Hydrophilic surface: 206.861

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.