MMsINC Database Search


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MMsINC code: MMs03899006

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1cc(n(C(C)C)c1C)C)C

InChI:

InChI=1/C18H23N5O3/c1-10(2)23-11(3)7-13(12(23)4)14(24)8-22-9-19-16-15(22)17(25)21(6)18(26)20(16)5/h7,9-10H,8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9034 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -2.40601	SlogP: 2.76894	Reactive groups: 0

Topological Properties
Globularity: 0.0919085	Sterimol/B1: 2.28976	Sterimol/B2: 4.98673	Sterimol/B3: 5.06452
Sterimol/B4: 6.38657	Sterimol/L: 17.2031

Surface and Volume Properties
Accessible surface: 609.991	Positive charged surface: 442.651	Negative charged surface: 167.34	Volume: 344.125
Hydrophobic surface: 458.921	Hydrophilic surface: 151.07

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.