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MMsINC code: MMs01032353

Type: Neutral
Formula: C₁₉H₁₇N₅O₃

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)N(c2ncccc12)CC(=O)N

InChI:

InChI=1/C19H17N5O3/c20-16(25)11-24-17-14(5-3-8-21-17)18(26)23(19(24)27)9-7-12-10-22-15-6-2-1-4-13(12)15/h1-6,8,10,22H,7,9,11H2,(H2,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7283 kcal/mol

Physical Properties
Molecular Weight: 363.377 g/mol	logS: -3.17687	SlogP: 1.67307	Reactive groups: 0

Topological Properties
Globularity: 0.0297009	Sterimol/B1: 3.22378	Sterimol/B2: 3.36849	Sterimol/B3: 4.0961
Sterimol/B4: 6.79234	Sterimol/L: 16.412

Surface and Volume Properties
Accessible surface: 602.067	Positive charged surface: 383.158	Negative charged surface: 214.19	Volume: 329.75
Hydrophobic surface: 390.006	Hydrophilic surface: 212.061

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.