MMsINC Database Search


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MMsINC code: MMs00192906

Type: Neutral
Formula: C₁₈H₁₉N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1C(OCC)=O)C

InChI:

InChI=1/C18H19N5O5/c1-4-28-17(26)11-7-5-6-8-12(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)=34.6069 kcal/mol

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

Topological Properties
Globularity: 0.091221	Sterimol/B1: 2.85659	Sterimol/B2: 4.14054	Sterimol/B3: 4.24252
Sterimol/B4: 8.38945	Sterimol/L: 17.7254

Surface and Volume Properties
Accessible surface: 645.969	Positive charged surface: 471.255	Negative charged surface: 174.713	Volume: 342.875
Hydrophobic surface: 482.642	Hydrophilic surface: 163.327

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.