MMsINC Database Search


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MMsINC code: MMs01465751

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NC)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C15H18N4O4/c1-16-14(22)18-12(20)9-19-13(21)11(17-15(19)23)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,17,23)(H2,16,18,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.61227 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -2.46673	SlogP: -0.00483	Reactive groups: 0

Topological Properties
Globularity: 0.0391495	Sterimol/B1: 3.13524	Sterimol/B2: 3.23628	Sterimol/B3: 3.4892
Sterimol/B4: 4.88154	Sterimol/L: 20.0591

Surface and Volume Properties
Accessible surface: 581.061	Positive charged surface: 380.318	Negative charged surface: 200.743	Volume: 291.25
Hydrophobic surface: 369.274	Hydrophilic surface: 211.787

Pharmacophoric Properties
Hydrogen bond donors: 3	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.