MMsINC Database Search


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MMsINC code: MMs02195960

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O=C(Nc1ncccc1)c1ccc(nc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C17H13N5O2/c23-16(21-14-5-1-3-9-18-14)12-7-8-13(20-11-12)17(24)22-15-6-2-4-10-19-15/h1-11H,(H,18,21,23)(H,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3986 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -2.32588	SlogP: 2.3762	Reactive groups: 0

Topological Properties
Globularity: 0.000268837	Sterimol/B1: 2.097	Sterimol/B2: 2.25889	Sterimol/B3: 2.43719
Sterimol/B4: 6.13125	Sterimol/L: 20.3325

Surface and Volume Properties
Accessible surface: 565.152	Positive charged surface: 364.382	Negative charged surface: 200.77	Volume: 294.375
Hydrophobic surface: 438.105	Hydrophilic surface: 127.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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.