MMsINC Database Search


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MMsINC code: MMs02058040

Type: Neutral
Formula: C₁₉H₁₃N₅O₄

SMILES:

O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3ccccc3)ccc2OC1

InChI:

InChI=1/C19H13N5O4/c20-16(25)14-15-18(23-17(21-14)10-4-2-1-3-5-10)24(19(26)22-15)11-6-7-12-13(8-11)28-9-27-12/h1-8H,9H2,(H2,20,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9553 kcal/mol

Physical Properties
Molecular Weight: 375.344 g/mol	logS: -5.58434	SlogP: 2.6548	Reactive groups: 0

Topological Properties
Globularity: 0.00353752	Sterimol/B1: 2.26052	Sterimol/B2: 2.4321	Sterimol/B3: 2.76948
Sterimol/B4: 10.112	Sterimol/L: 16.4487

Surface and Volume Properties
Accessible surface: 571.708	Positive charged surface: 330.028	Negative charged surface: 236.144	Volume: 322.375
Hydrophobic surface: 328.512	Hydrophilic surface: 243.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.