MMsINC Database Search


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MMsINC code: MMs00494975

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N(C)C)C

InChI:

InChI=1/C17H19N5O3/c1-19(2)16-18-14-13(15(24)21(4)17(25)20(14)3)22(16)10-12(23)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5813 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.31673	SlogP: 1.7402	Reactive groups: 0

Topological Properties
Globularity: 0.109635	Sterimol/B1: 3.25866	Sterimol/B2: 4.36352	Sterimol/B3: 5.84528
Sterimol/B4: 6.2179	Sterimol/L: 15.7671

Surface and Volume Properties
Accessible surface: 581.482	Positive charged surface: 433.373	Negative charged surface: 148.109	Volume: 317.75
Hydrophobic surface: 487.047	Hydrophilic surface: 94.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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.