MMsINC Database Search


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MMsINC code: MMs00126592

Type: Ionized
Formula: C₁₈H₁₂N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

InChI=1/C18H13N5O2/c24-18(25)12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,24,25)(H,19,20,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.605 kcal/mol

Physical Properties
Molecular Weight: 330.327 g/mol	logS: -5.21426	SlogP: 1.9226	Reactive groups: 0

Topological Properties
Globularity: 2.42063e-06	Sterimol/B1: 2.10066	Sterimol/B2: 2.11038	Sterimol/B3: 4.48953
Sterimol/B4: 4.88694	Sterimol/L: 18.3049

Surface and Volume Properties
Accessible surface: 563.136	Positive charged surface: 303.665	Negative charged surface: 254.501	Volume: 302.625
Hydrophobic surface: 401.338	Hydrophilic surface: 161.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00126591
ASINEX-ZINC00378174