MMsINC Database Search


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MMsINC code: MMs01276831

Type: Neutral
Formula: C₁₈H₁₆N₄O₅

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)c1ccc(NC(=O)N)cc1)cccc2

InChI:

InChI=1/C18H16N4O5/c19-18(26)20-12-7-5-11(6-8-12)17(25)27-10-16(24)22-9-15(23)21-13-3-1-2-4-14(13)22/h1-8H,9-10H2,(H,21,23)(H3,19,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5715 kcal/mol

Physical Properties
Molecular Weight: 368.349 g/mol	logS: -4.15728	SlogP: 1.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0133886	Sterimol/B1: 2.63189	Sterimol/B2: 2.92389	Sterimol/B3: 3.14279
Sterimol/B4: 7.37869	Sterimol/L: 19.9416

Surface and Volume Properties
Accessible surface: 617.277	Positive charged surface: 368.851	Negative charged surface: 248.426	Volume: 322.5
Hydrophobic surface: 345.335	Hydrophilic surface: 271.942

Pharmacophoric Properties
Hydrogen bond donors: 3	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.