MMsINC Database Search


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MMsINC code: MMs01049800

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccccc1C1N=C(NC(=O)C1)NC(=O)c1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-24-15-10-6-5-9-13(15)14-11-16(22)20-18(19-14)21-17(23)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H2,19,20,21,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4797 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.09066	SlogP: 2.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0406523	Sterimol/B1: 2.10922	Sterimol/B2: 4.57075	Sterimol/B3: 5.32488
Sterimol/B4: 5.73448	Sterimol/L: 16.8991

Surface and Volume Properties
Accessible surface: 574.498	Positive charged surface: 356.251	Negative charged surface: 218.246	Volume: 303.75
Hydrophobic surface: 450.456	Hydrophilic surface: 124.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.