MMsINC Database Search


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MMsINC code: MMs02147651

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc[nH]c12)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C20H17N5O3/c1-13(26)23-15-8-5-9-16(10-15)25-18-17(21-12-22-18)19(27)24(20(25)28)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,21,22)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5191 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -4.59553	SlogP: 3.5486	Reactive groups: 0

Topological Properties
Globularity: 0.097452	Sterimol/B1: 3.12431	Sterimol/B2: 3.1408	Sterimol/B3: 4.69045
Sterimol/B4: 9.37439	Sterimol/L: 15.1277

Surface and Volume Properties
Accessible surface: 614.898	Positive charged surface: 386.953	Negative charged surface: 227.945	Volume: 341.25
Hydrophobic surface: 454.691	Hydrophilic surface: 160.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.