MMsINC Database Search


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MMsINC code: MMs03312467

Type: Neutral
Formula: C₁₉H₁₇N₅O₅

SMILES:

Oc1n(c2c(cccc2)c1N=NC(=O)CNC(=O)c1ncccc1)CC(OC)=O

InChI:

InChI=1/C19H17N5O5/c1-29-16(26)11-24-14-8-3-2-6-12(14)17(19(24)28)23-22-15(25)10-21-18(27)13-7-4-5-9-20-13/h2-9,28H,10-11H2,1H3,(H,21,27)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.563 kcal/mol

Physical Properties
Molecular Weight: 395.375 g/mol	logS: -3.21777	SlogP: 2.2216	Reactive groups: 1

Topological Properties
Globularity: 0.0196003	Sterimol/B1: 2.17219	Sterimol/B2: 2.26969	Sterimol/B3: 4.51928
Sterimol/B4: 9.95739	Sterimol/L: 20.0419

Surface and Volume Properties
Accessible surface: 684.574	Positive charged surface: 434.398	Negative charged surface: 244.945	Volume: 352.125
Hydrophobic surface: 503.567	Hydrophilic surface: 181.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.