MMsINC Database Search


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MMsINC code: MMs00104758

Type: Neutral
Formula: C₁₈H₁₃N₅O₂

SMILES:

O=C1N2C=CC(=NC2=Nc2c1cccc2)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H13N5O2/c19-16(24)11-5-1-3-7-13(11)20-15-9-10-23-17(25)12-6-2-4-8-14(12)21-18(23)22-15/h1-10H,(H2,19,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3157 kcal/mol

Physical Properties
Molecular Weight: 331.335 g/mol	logS: -4.90615	SlogP: 2.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0246437	Sterimol/B1: 2.58563	Sterimol/B2: 3.51023	Sterimol/B3: 4.31733
Sterimol/B4: 5.85868	Sterimol/L: 16.5639

Surface and Volume Properties
Accessible surface: 548.13	Positive charged surface: 307.741	Negative charged surface: 240.39	Volume: 295.875
Hydrophobic surface: 375.227	Hydrophilic surface: 172.903

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.