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MMsINC code: MMs03899547

Type: Neutral
Formula: C₁₉H₂₁N₅O₄

SMILES:

O(C)c1ccc(cc1)/C(=N/CCc1[nH]cnc1)/C=1C(=O)N(C)C(=O)N(C)C=1O

InChI:

InChI=1/C19H21N5O4/c1-23-17(25)15(18(26)24(2)19(23)27)16(12-4-6-14(28-3)7-5-12)21-9-8-13-10-20-11-22-13/h4-7,10-11,25H,8-9H2,1-3H3,(H,20,22)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6094 kcal/mol

Physical Properties
Molecular Weight: 383.408 g/mol	logS: -3.00486	SlogP: 1.74347	Reactive groups: 0

Topological Properties
Globularity: 0.0741112	Sterimol/B1: 3.52217	Sterimol/B2: 4.04842	Sterimol/B3: 5.91303
Sterimol/B4: 6.98615	Sterimol/L: 15.8223

Surface and Volume Properties
Accessible surface: 630.398	Positive charged surface: 522.398	Negative charged surface: 107.999	Volume: 353.25
Hydrophobic surface: 486.168	Hydrophilic surface: 144.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs03899548
PUBCHEM-ZINC06909059