MMsINC Database Search


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MMsINC code: MMs00192898

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C16H17N5O3/c1-10-5-4-6-11(7-10)18-12(22)8-21-9-17-14-13(21)15(23)20(3)16(24)19(14)2/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)=22.2268 kcal/mol

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

Topological Properties
Globularity: 0.0905732	Sterimol/B1: 3.74857	Sterimol/B2: 3.95389	Sterimol/B3: 4.07902
Sterimol/B4: 6.31193	Sterimol/L: 16.6271

Surface and Volume Properties
Accessible surface: 565.738	Positive charged surface: 407.933	Negative charged surface: 157.804	Volume: 300.75
Hydrophobic surface: 442.859	Hydrophilic surface: 122.879

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.