MMsINC Database Search


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MMsINC code: MMs02621240

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3cc(N)c(cc3nc12)C)c1ccccc1C

InChI:

InChI=1/C18H15N5O2/c1-9-5-3-4-6-14(9)23-16-15(17(24)22-18(23)25)20-12-7-10(2)11(19)8-13(12)21-16/h3-8H,19H2,1-2H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.92 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -3.46097	SlogP: 2.83034	Reactive groups: 0

Topological Properties
Globularity: 0.101692	Sterimol/B1: 2.2482	Sterimol/B2: 4.8514	Sterimol/B3: 6.19434
Sterimol/B4: 6.45231	Sterimol/L: 13.8391

Surface and Volume Properties
Accessible surface: 550.118	Positive charged surface: 324.067	Negative charged surface: 226.051	Volume: 301.875
Hydrophobic surface: 352.652	Hydrophilic surface: 197.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.