MMsINC Database Search


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MMsINC code: MMs03453007

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(nc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H17N5O2/c25-18(23-11-14-3-1-7-20-9-14)16-5-6-17(22-13-16)19(26)24-12-15-4-2-8-21-10-15/h1-10,13H,11-12H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8259 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -1.59144	SlogP: 2.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0424551	Sterimol/B1: 2.75175	Sterimol/B2: 3.11068	Sterimol/B3: 4.74358
Sterimol/B4: 8.3139	Sterimol/L: 16.7469

Surface and Volume Properties
Accessible surface: 636.969	Positive charged surface: 440.529	Negative charged surface: 196.441	Volume: 328.25
Hydrophobic surface: 490.627	Hydrophilic surface: 146.342

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.