MMsINC Database Search


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MMsINC code: MMs01731421

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(C(C)C)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C19H19N5O2/c1-13(2)26-16-8-6-14(7-9-16)17-11-18(23-22-17)19(25)24-21-12-15-5-3-4-10-20-15/h3-13H,1-2H3,(H,22,23)(H,24,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.056 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -4.12187	SlogP: 3.0228	Reactive groups: 0

Topological Properties
Globularity: 0.00779756	Sterimol/B1: 2.17021	Sterimol/B2: 3.20348	Sterimol/B3: 4.37359
Sterimol/B4: 5.95382	Sterimol/L: 22.7283

Surface and Volume Properties
Accessible surface: 657.757	Positive charged surface: 406.64	Negative charged surface: 251.117	Volume: 338.375
Hydrophobic surface: 443.87	Hydrophilic surface: 213.887

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.