MMsINC Database Search


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MMsINC code: MMs01669545

Type: Neutral
Formula: C₁₅H₁₅N₅O₅

SMILES:

O=C1N(CC(OCN2N=Nc3c(cccc3)C2=O)=O)C(=O)NC1(C)C

InChI:

InChI=1/C15H15N5O5/c1-15(2)13(23)19(14(24)16-15)7-11(21)25-8-20-12(22)9-5-3-4-6-10(9)17-18-20/h3-6H,7-8H2,1-2H3,(H,16,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1476 kcal/mol

Physical Properties
Molecular Weight: 345.315 g/mol	logS: -2.96676	SlogP: 0.9722	Reactive groups: 1

Topological Properties
Globularity: 0.0654263	Sterimol/B1: 2.85202	Sterimol/B2: 4.01546	Sterimol/B3: 4.16151
Sterimol/B4: 5.28164	Sterimol/L: 16.722

Surface and Volume Properties
Accessible surface: 569.351	Positive charged surface: 329.609	Negative charged surface: 239.742	Volume: 297.125
Hydrophobic surface: 354.137	Hydrophilic surface: 215.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.