MMsINC Database Search


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MMsINC code: MMs01058599

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)Nc1ncccc1

InChI:

InChI=1/C17H13N5O2/c23-15(21-14-7-3-4-8-18-14)10-22-17(24)16-12(9-19-22)11-5-1-2-6-13(11)20-16/h1-9,20H,10H2,(H,18,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9906 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -3.27903	SlogP: 1.9913	Reactive groups: 0

Topological Properties
Globularity: 0.0659853	Sterimol/B1: 3.03248	Sterimol/B2: 3.81886	Sterimol/B3: 4.83857
Sterimol/B4: 5.07992	Sterimol/L: 18.0528

Surface and Volume Properties
Accessible surface: 562.434	Positive charged surface: 340.072	Negative charged surface: 216.519	Volume: 289.875
Hydrophobic surface: 394.995	Hydrophilic surface: 167.439

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.