MMsINC Database Search


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MMsINC code: MMs00210387

Type: Neutral
Formula: C₁₈H₁₉N₅O₅

SMILES:

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

InChI:

InChI=1/C18H19N5O5/c1-4-28-17(26)11-6-5-7-12(8-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2/h5-8,10H,4,9H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3765 kcal/mol

Physical Properties
Molecular Weight: 385.38 g/mol	logS: -3.3937	SlogP: 1.6067	Reactive groups: 0

Topological Properties
Globularity: 0.111554	Sterimol/B1: 2.81647	Sterimol/B2: 4.14345	Sterimol/B3: 5.81876
Sterimol/B4: 8.01679	Sterimol/L: 17.4631

Surface and Volume Properties
Accessible surface: 654.907	Positive charged surface: 476.218	Negative charged surface: 178.689	Volume: 344.875
Hydrophobic surface: 469.03	Hydrophilic surface: 185.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.