MMsINC Database Search


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MMsINC code: MMs02243172

Type: Neutral
Formula: C₁₈H₁₃N₅O

SMILES:

O=C(Nc1ncnc2[nH]c(nc12)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H13N5O/c24-18(13-9-5-2-6-10-13)23-17-14-16(19-11-20-17)22-15(21-14)12-7-3-1-4-8-12/h1-11H,(H2,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2434 kcal/mol

Physical Properties
Molecular Weight: 315.336 g/mol	logS: -6.43885	SlogP: 3.2722	Reactive groups: 0

Topological Properties
Globularity: 2.81044e-07	Sterimol/B1: 2.09964	Sterimol/B2: 2.10088	Sterimol/B3: 2.98982
Sterimol/B4: 8.67499	Sterimol/L: 17.4378

Surface and Volume Properties
Accessible surface: 562.804	Positive charged surface: 332.491	Negative charged surface: 230.313	Volume: 295.875
Hydrophobic surface: 426.897	Hydrophilic surface: 135.907

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.