MMsINC Database Search


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MMsINC code: MMs00143764

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O(CC(O)Cn1c2c(nc1N(C)C)N(C)C(=O)NC2=O)c1ccccc1C

InChI:

InChI=1/C18H23N5O4/c1-11-7-5-6-8-13(11)27-10-12(24)9-23-14-15(19-17(23)21(2)3)22(4)18(26)20-16(14)25/h5-8,12,24H,9-10H2,1-4H3,(H,20,25,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8763 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -3.12612	SlogP: 1.26342	Reactive groups: 0

Topological Properties
Globularity: 0.101119	Sterimol/B1: 2.19372	Sterimol/B2: 4.58618	Sterimol/B3: 6.37554
Sterimol/B4: 6.90471	Sterimol/L: 17.4557

Surface and Volume Properties
Accessible surface: 637.493	Positive charged surface: 472.328	Negative charged surface: 165.166	Volume: 348.625
Hydrophobic surface: 487.235	Hydrophilic surface: 150.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.