MMsINC Database Search


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MMsINC code: MMs00533302

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C16H17N5O3/c1-10-5-4-6-11(7-10)18-12(22)8-21-9-17-13-14(21)19(2)16(24)20(3)15(13)23/h4-7,9H,8H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1902 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.15868	SlogP: 1.73842	Reactive groups: 0

Topological Properties
Globularity: 0.102586	Sterimol/B1: 2.74393	Sterimol/B2: 3.75813	Sterimol/B3: 4.45929
Sterimol/B4: 6.85434	Sterimol/L: 16.4357

Surface and Volume Properties
Accessible surface: 556.406	Positive charged surface: 382.393	Negative charged surface: 174.013	Volume: 299.375
Hydrophobic surface: 429.338	Hydrophilic surface: 127.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.