MMsINC Database Search


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MMsINC code: MMs00239309

Type: Neutral
Formula: C₁₉H₁₉N₇O₃

SMILES:

O1CCN(CC1)C(=O)Cn1nc(nn1)-c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H19N7O3/c27-17(25-8-10-29-11-9-25)13-26-23-18(22-24-26)14-3-5-16(6-4-14)21-19(28)15-2-1-7-20-12-15/h1-7,12H,8-11,13H2,(H,21,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.484 kcal/mol

Physical Properties
Molecular Weight: 393.407 g/mol	logS: -2.98504	SlogP: 1.1126	Reactive groups: 0

Topological Properties
Globularity: 0.0323999	Sterimol/B1: 2.28952	Sterimol/B2: 2.84811	Sterimol/B3: 4.31324
Sterimol/B4: 7.0625	Sterimol/L: 21.5247

Surface and Volume Properties
Accessible surface: 672.182	Positive charged surface: 454.152	Negative charged surface: 218.03	Volume: 352
Hydrophobic surface: 510.944	Hydrophilic surface: 161.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.