MMsINC Database Search


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MMsINC code: MMs02058055

Type: Neutral
Formula: C₁₈H₁₂N₆O₄

SMILES:

O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3ccncc3)ccc2OC1

InChI:

InChI=1/C18H12N6O4/c19-15(25)13-14-17(23-16(21-13)9-3-5-20-6-4-9)24(18(26)22-14)10-1-2-11-12(7-10)28-8-27-11/h1-7H,8H2,(H2,19,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2142 kcal/mol

Physical Properties
Molecular Weight: 376.332 g/mol	logS: -4.3262	SlogP: 2.0498	Reactive groups: 0

Topological Properties
Globularity: 0.00366398	Sterimol/B1: 2.14886	Sterimol/B2: 2.88129	Sterimol/B3: 5.59777
Sterimol/B4: 6.86705	Sterimol/L: 16.2871

Surface and Volume Properties
Accessible surface: 574.65	Positive charged surface: 374.058	Negative charged surface: 195.261	Volume: 317.125
Hydrophobic surface: 307.374	Hydrophilic surface: 267.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.