MMsINC Database Search


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MMsINC code: MMs00086698

Type: Neutral
Formula: C₁₅H₁₉N₅O₃

SMILES:

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

InChI:

InChI=1/C15H19N5O3/c1-5-7-19(8-6-2)11(21)9-20-10-16-13-12(20)14(22)18(4)15(23)17(13)3/h5-6,10H,1-2,7-9H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.7653 kcal/mol

Physical Properties
Molecular Weight: 317.349 g/mol	logS: -1.74737	SlogP: 0.9919	Reactive groups: 0

Topological Properties
Globularity: 0.101292	Sterimol/B1: 2.78465	Sterimol/B2: 3.51199	Sterimol/B3: 3.68858
Sterimol/B4: 6.93036	Sterimol/L: 15.2063

Surface and Volume Properties
Accessible surface: 564.578	Positive charged surface: 403.957	Negative charged surface: 160.621	Volume: 301
Hydrophobic surface: 352.941	Hydrophilic surface: 211.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.