MMsINC Database Search


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MMsINC code: MMs00175131

Type: Neutral
Formula: C₁₇H₁₇N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C17H17N5O4/c1-10(23)11-4-6-12(7-5-11)19-13(24)8-22-9-18-14-15(22)20(2)17(26)21(3)16(14)25/h4-7,9H,8H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0861 kcal/mol

Physical Properties
Molecular Weight: 355.354 g/mol	logS: -2.99703	SlogP: 1.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0980604	Sterimol/B1: 3.17137	Sterimol/B2: 3.83375	Sterimol/B3: 4.58094
Sterimol/B4: 6.55474	Sterimol/L: 17.6964

Surface and Volume Properties
Accessible surface: 591.814	Positive charged surface: 392.1	Negative charged surface: 199.714	Volume: 316.125
Hydrophobic surface: 421.909	Hydrophilic surface: 169.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.