MMsINC Database Search


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MMsINC code: MMs02601385

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=C1N(C)C(=O)c2c3c1c(N(C)C)cc1c3c(cc2)C(=O)N(C)C1=O

InChI:

InChI=1/C18H15N3O4/c1-19(2)11-7-10-12-8(15(22)20(3)17(10)24)5-6-9-13(12)14(11)18(25)21(4)16(9)23/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.805 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.28987	SlogP: 1.3574	Reactive groups: 0

Topological Properties
Globularity: 0.057114	Sterimol/B1: 3.56065	Sterimol/B2: 3.58919	Sterimol/B3: 5.12521
Sterimol/B4: 6.22413	Sterimol/L: 13.825

Surface and Volume Properties
Accessible surface: 514.394	Positive charged surface: 380.274	Negative charged surface: 123.048	Volume: 298.875
Hydrophobic surface: 389.611	Hydrophilic surface: 124.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.