MMsINC Database Search


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MMsINC code: MMs01457256

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C15H18N4O4/c1-9-4-6-10(7-5-9)15(2)12(21)19(14(23)18-15)8-11(20)17-13(22)16-3/h4-7H,8H2,1-3H3,(H,18,23)(H2,16,17,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5065 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -3.00462	SlogP: 0.52912	Reactive groups: 0

Topological Properties
Globularity: 0.081522	Sterimol/B1: 2.19512	Sterimol/B2: 3.79212	Sterimol/B3: 3.91615
Sterimol/B4: 8.66452	Sterimol/L: 15.6838

Surface and Volume Properties
Accessible surface: 559.186	Positive charged surface: 370.096	Negative charged surface: 189.09	Volume: 289.5
Hydrophobic surface: 354.109	Hydrophilic surface: 205.077

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.